Version2.5
2022-07-28T23:17:47Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
23-Jul-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC12CC1C1CCC(C)(C)N1C2
RHF
6-31G(d)
(6D,7F)
CC12CC1C1CCC(C)(C)N1C2
C1[X(C11H19N)]
87
C1
218
CC12CC1C1CCC(C)(C)N1C2
CC1(C)CCC2N1CC1(C2C1)C
CC1(C)CCC2C3CC3(C)CN12
InChIKey=ZDPQVLBGRGZGEO-UHFFFAOYSA-N
InChI=1S/C11H19N/c1-10(2)5-4-9-8-6-11(8,3)7-12(9)10/h8-9H,4-7H2,1-3H3
InChI=1/C11H19N/c1-10(2)5-4-9-8-6-11(8,3)7-12(9)10/h8-9H,4-7H2,1-3H3
CC12CC1C1CCC(C)(C)N1C2
C01[X(C11H19N1)]
87
C1
218
CC12CC1C1CCC(C)(C)N1C2
CC1(C)CC[C@H]2[N@@]1C[C@@]1([C@H]2C1)C
CC1(C)CC[C@@H]2[C@@H]3C[C@]3(C)CN12
InChIKey=ZDPQVLBGRGZGEO-IQJOONFLSA-N
InChI=1S/C11H19N/c1-10(2)5-4-9-8-6-11(8,3)7-12(9)10/h8-9H,4-7H2,1-3H3/t8-,9+,11+/m0/s1
InChI=1/C11H19N/c1-10(2)5-4-9-8-6-11(8,3)7-12(9)10/h8-9H,4-7H2,1-3H3/t8-,9+,11+/m0/s1
4.817690507034D+02
-2.693434261696D+03
785.4102817145
-482.0239328
1-A
2056.8027
46
172
218
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-15.52269 -11.25524 -11.24273 -11.23963 -11.22655 -11.21639 -11.21276 -11.21260 -11.21130 -11.20950 -11.20376 -11.19923 -1.25058 -1.14651 -1.05172 -1.03614 -0.97264 -0.92930 -0.91822 -0.89079 -0.83229 -0.75959 -0.74005 -0.72386 -0.67875 -0.63507 -0.62809 -0.60234 -0.59492 -0.57555 -0.56881 -0.56069 -0.55121 -0.53271 -0.52895 -0.52091 -0.51657 -0.49841 -0.49028 -0.47156 -0.46218 -0.44977 -0.44059 -0.39555 -0.37987 -0.31477
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.22122 0.24669 0.25720 0.26087 0.26976 0.28910 0.29211 0.29584 0.30494 0.31091 0.31765 0.33095 0.34239 0.34515 0.34888 0.35422 0.36356 0.36977 0.37839 0.38114 0.39399 0.40361 0.41435 0.41692 0.42766 0.44274 0.45257 0.47848 0.49308 0.50523 0.53827 0.54810 0.56758 0.69638 0.70232 0.71963 0.73354 0.74391 0.75715 0.76373 0.80343 0.81100 0.83522 0.85215 0.86417 0.87370 0.89168 0.90475 0.92251 0.93239 0.95113 0.96463 0.97274 0.98565 1.00444 1.01960 1.03702 1.04448 1.04857 1.07105 1.07814 1.09954 1.12480 1.13377 1.13634 1.15471 1.16487 1.17090 1.17524 1.18697 1.19236 1.20020 1.20521 1.20884 1.21402 1.22328 1.22731 1.24324 1.25239 1.26460 1.26757 1.28487 1.29029 1.30568 1.33218 1.35877 1.41496 1.43059 1.52205 1.54395 1.55314 1.59025 1.63847 1.66077 1.68540 1.71197 1.76298 1.79237 1.85392 1.90079 1.95648 1.98175 1.99053 2.01154 2.06668 2.08370 2.11587 2.12343 2.14384 2.16106 2.17243 2.18018 2.18968 2.24569 2.25433 2.26859 2.27649 2.31745 2.32814 2.33952 2.37499 2.39180 2.40298 2.40822 2.41828 2.47185 2.48708 2.50331 2.51773 2.52474 2.55817 2.56568 2.61517 2.62685 2.64809 2.65247 2.67508 2.69183 2.70205 2.72387 2.78414 2.79766 2.80700 2.84020 2.85570 2.87813 2.91207 2.95889 2.97568 3.02883 3.07488 3.09138 3.11622 3.14644 3.17238 3.18960 3.19894 3.23023 3.33237 3.41193 4.50295 4.61578 4.63911 4.69042 4.75226 4.78539 4.80602 4.89749 4.98864 5.10732 5.17615 5.20138
14.58491
0.2375 0.2946 -0.4006
0.5510
|XX|YY|ZZ|XY|XZ|YZ|
-74.4196 -75.8599 -77.2304 -0.2402 0.7110 1.0564
|XX|YY|ZZ|XY|XZ|YZ|
1.4170 -0.0233 -1.3938 -0.2402 0.7110 1.0564
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
2.8693 -1.8378 1.8950 2.1681 4.3251 -1.2364 0.3460 2.4483 1.4959 -0.8376
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1771.2815 -680.4443 -391.6836 11.4586 1.9619 -4.7540 9.9670 -3.3562 -2.8977 -413.8772 -363.3843 -177.6740 0.1332 1.9840 -2.5468
0
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
82.0658 122.8093 197.4409 208.4330 220.5684 243.7514 270.4921 295.6750 327.6920 372.3954 385.9140 399.3355 404.3310 483.4452 521.5930 557.3216 604.9166 617.9273 682.6542 750.9028 808.9215 877.4217 941.0232 943.2769 978.5315 995.7944 1012.1092 1014.6496 1039.1540 1047.9444 1066.1831 1083.9546 1111.1392 1115.6900 1159.9565 1179.6669 1188.7298 1196.2341 1219.0501 1258.6133 1266.3111 1310.7254 1321.5083 1351.9613 1362.0305 1382.1404 1408.1508 1418.1184 1434.4925 1456.3058 1470.3477 1490.8510 1505.8833 1549.0087 1553.0404 1556.8415 1570.8883 1577.8588 1628.9858 1632.8350 1635.4033 1642.2939 1643.1346 1648.6688 1651.9846 1658.7325 1659.7882 1682.7557 3130.9944 3155.2569 3192.9321 3194.3114 3208.3575 3215.1192 3225.5714 3230.3154 3246.7051 3248.7413 3255.8294 3262.9660 3267.9718 3268.8276 3278.3813 3282.5744 3310.3683 3336.8934 3389.6735
2.8611 2.8623 2.4053 2.4944 1.1660 1.5553 1.3455 1.4021 1.6352 2.2845 2.3176 2.2885 2.0893 2.7057 2.4355 3.3535 2.3307 3.3766 2.6663 3.5180 2.7252 2.3962 2.1764 2.3270 1.8538 1.7602 1.7007 1.6375 1.6822 1.7427 1.8861 1.3971 1.5654 1.5519 1.5906 1.4295 1.2942 1.6802 1.7907 1.9201 1.8720 2.7658 1.7395 1.7540 1.6688 1.7132 2.4235 2.5942 1.8436 1.3375 1.6040 1.5649 1.7582 1.3823 1.5181 1.4675 1.2612 1.5103 1.0609 1.0703 1.0475 1.0713 1.0937 1.1414 1.0756 1.2020 1.1561 1.0919 1.0848 1.0748 1.0373 1.0378 1.0451 1.0611 1.0660 1.0852 1.1026 1.1021 1.0984 1.1023 1.1060 1.1009 1.1022 1.1017 1.0583 1.0918 1.1145
0.0114 0.0254 0.0552 0.0638 0.0334 0.0544 0.0580 0.0722 0.1035 0.1867 0.2034 0.2150 0.2012 0.3726 0.3904 0.6137 0.5025 0.7596 0.7321 1.1687 1.0506 1.0869 1.1355 1.2199 1.0459 1.0284 1.0264 0.9933 1.0703 1.1276 1.2632 0.9671 1.1387 1.1382 1.2610 1.1721 1.0775 1.4166 1.5679 1.7921 1.7686 2.7996 1.7898 1.8889 1.8241 1.9283 2.8313 3.0738 2.2352 1.6713 2.0431 2.0493 2.3490 1.9541 2.1574 2.0957 1.8336 2.2153 1.6586 1.6813 1.6506 1.7024 1.7398 1.8279 1.7294 1.9486 1.8765 1.8216 6.2654 6.3045 6.2307 6.2388 6.3383 6.4624 6.5345 6.6721 6.8481 6.8531 6.8601 6.9149 6.9592 6.9306 6.9798 6.9943 6.8327 7.1629 7.5450
0.1092 0.5836 2.1241 1.2800 0.0188 0.0297 0.1037 0.6582 0.3361 0.1531 2.1683 1.0067 0.2733 4.2196 0.8596 1.3996 2.6952 0.2508 1.0310 1.7115 0.8202 0.1202 4.5337 6.5185 1.6524 3.1515 0.7719 3.5382 1.8629 2.4051 6.5484 1.7888 3.2668 1.9876 3.5059 3.7634 0.2700 9.3215 1.6977 0.9528 1.6262 30.1237 37.1053 12.5247 2.5475 2.1740 23.5803 47.5937 22.6632 3.0778 15.6761 2.2242 9.9267 4.3620 21.3204 19.8022 11.1887 0.7365 0.0820 0.4161 3.0264 1.9560 5.3452 2.4417 3.1391 1.7539 2.5881 3.0532 86.3584 96.7530 62.4702 32.7024 15.5597 34.1594 27.8965 36.1404 46.4936 30.9177 23.1253 34.7717 38.2482 96.6179 68.4522 46.0576 28.3147 28.4388 20.2853
0.1036 0.0875 0.2891 0.3445 0.1360 0.1053 0.1293 0.4883 1.0404 0.8680 0.5386 0.1754 0.4989 0.7365 0.3375 6.2588 2.2520 8.5347 0.9366 3.9161 13.2905 9.4342 6.4751 10.3894 1.3350 10.1181 3.9282 6.8699 8.8521 3.5195 4.7726 3.1810 4.6786 2.1468 4.5407 3.2085 2.9228 6.9008 2.9868 3.7278 3.9269 2.2416 4.4687 7.7306 3.6677 4.7768 1.6957 1.3646 3.6369 0.9746 5.4964 1.2050 4.2529 3.3611 4.0548 2.7750 1.5103 5.0695 16.3819 16.5578 13.6291 16.3413 15.3050 4.4645 4.2836 6.9095 10.4925 11.6485 80.0063 82.5820 94.0392 73.9717 43.7313 108.9836 75.8367 95.4566 81.3037 37.2678 104.1027 62.9791 80.0044 58.3008 69.0345 56.7807 99.8795 129.1376 42.3153
0.6047 0.3174 0.4055 0.4833 0.6301 0.6748 0.7363 0.1086 0.1679 0.7177 0.1088 0.6152 0.6994 0.4518 0.6993 0.3281 0.5047 0.1189 0.7181 0.6611 0.1331 0.2905 0.1042 0.7488 0.0783 0.7186 0.7156 0.7500 0.6486 0.5959 0.5938 0.5080 0.4989 0.4868 0.7443 0.3468 0.5636 0.7447 0.2465 0.6730 0.5714 0.7340 0.7228 0.7343 0.7231 0.7461 0.6548 0.5099 0.4916 0.2134 0.6510 0.7191 0.5897 0.5146 0.7208 0.7027 0.7298 0.3107 0.7467 0.7482 0.7470 0.7500 0.7411 0.7291 0.4650 0.6028 0.7291 0.7091 0.4131 0.2822 0.0216 0.0122 0.1754 0.1101 0.1327 0.1125 0.7500 0.6503 0.2418 0.7487 0.7476 0.7014 0.7317 0.7084 0.2336 0.2259 0.7447
0.7537 0.4818 0.5771 0.6517 0.7731 0.8059 0.8481 0.1959 0.2875 0.8356 0.1963 0.7618 0.8231 0.6224 0.8231 0.4941 0.6708 0.2126 0.8359 0.7960 0.2349 0.4502 0.1888 0.8564 0.1452 0.8362 0.8342 0.8571 0.7868 0.7468 0.7451 0.6737 0.6657 0.6549 0.8534 0.5150 0.7209 0.8537 0.3955 0.8046 0.7273 0.8466 0.8391 0.8468 0.8393 0.8546 0.7914 0.6754 0.6591 0.3518 0.7886 0.8366 0.7419 0.6795 0.8378 0.8254 0.8438 0.4742 0.8550 0.8559 0.8552 0.8571 0.8513 0.8434 0.6348 0.7522 0.8434 0.8298 0.5847 0.4402 0.0422 0.0241 0.2984 0.1983 0.2343 0.2023 0.8571 0.7881 0.3894 0.8563 0.8556 0.8245 0.8451 0.8293 0.3788 0.3686 0.8537
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31
6 6 6 6 6 6 6 6 6 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
1053.27690 2413.32001 2777.08419
0.99999 -0.00002 0.00375 0.00004 0.99999 -0.00412 -0.00375 0.00412 0.99998
1
0.08223 0.03589 0.03119
1.71345 0.74783 0.64987
118.07 176.70 284.07 299.89 317.35 350.70 389.18 425.41 471.48 535.79 555.24 574.55 581.74 695.57 750.46 801.86 870.34 889.06 982.19 1080.38 1163.86 1262.41 1353.92 1357.17 1407.89 1432.73 1456.20 1459.85 1495.11 1507.76 1534.00 1559.57 1598.68 1605.23 1668.92 1697.28 1710.32 1721.11 1753.94 1810.86 1821.94 1885.84 1901.36 1945.17 1959.66 1988.59 2026.01 2040.36 2063.91 2095.30 2115.50 2145.00 2166.63 2228.68 2234.48 2239.95 2260.16 2270.19 2343.75 2349.29 2352.98 2362.89 2364.10 2372.07 2376.84 2386.55 2388.07 2421.11 4504.80 4539.71 4593.92 4595.90 4616.11 4625.84 4640.88 4647.70 4671.28 4674.21 4684.41 4694.68 4701.88 4703.11 4716.86 4722.89 4762.88 4801.05 4876.98
0.303362
0.314277
0.315222
0.267733
-481.720571
-481.709655
-481.708711
-481.756200
1.592789D-04
MUNgauss
RevisionA2.1
retrievium
28-Jul-2022
GDB_13 Smiles: CC12CC1C1CCC(C)(C)N1C2
RHF
6-31G(d)
(6D,10F)
C1
165.151750
|X|Y|Z|
22.189877 16.889830 35.765140
23.754544
9
|36.858105|
|12.612271|36.858105|
|7.291905|12.723874|36.858105|
|7.182252|12.682037|12.706151|36.858105|
|5.046630|7.805090|7.371640|12.551319|36.858105|
|3.715741|5.153703|5.783684|7.210799|12.452374|36.858105|
|3.250624|4.331630|4.485747|5.082972|7.995264|12.427733|36.858105|
|3.765896|5.210716|5.017987|5.344136|7.789357|7.820211|12.325114|36.858105|
|3.234863|4.075036|3.711616|3.968766|5.261501|5.071473|7.475573|12.428147|36.858105|
|3.519687|4.729532|5.010942|4.587156|5.524678|5.928506|7.530827|12.371626|7.623748|36.858105|
|5.118429|8.043070|6.644551|8.082190|13.086344|8.095242|8.208365|13.050772|7.749370|7.550522|53.358707|
|7.314671|12.457279|7.468758|7.827512|7.903035|5.316855|5.116996|7.339183|5.760008|6.101491|17.945822|36.858105|
|17.533477|8.841160|5.470845|6.126280|4.770724|3.480548|3.113756|3.577845|3.203986|3.218465|6.617140|6.659838|0.500000|
|17.523530|8.838522|6.143750|5.407281|4.171812|3.259494|2.961509|3.504396|3.086512|3.425386|6.114813|6.535731|0.301250|0.500000|
|17.555548|8.840081|6.904583|6.708923|4.525070|3.485137|2.967451|3.282405|2.812530|3.115715|5.805828|5.402054|0.301423|0.301898|0.500000|
|6.845621|8.626317|17.691302|8.630826|5.416749|4.594436|3.642521|3.921055|3.070314|4.013285|6.591854|5.448582|0.140642|0.165834|0.208601|0.500000|
|5.462791|8.545064|17.715849|8.531565|6.856725|6.197577|5.005695|5.738780|4.031040|6.394849|9.265184|7.014415|0.121767|0.139788|0.140595|0.293545|0.500000|
|6.565344|8.464985|8.564653|17.690186|8.507277|5.876891|4.214269|4.194168|3.321532|3.664426|7.809802|5.644348|0.163707|0.135580|0.193041|0.211511|0.170853|0.500000|
|4.620161|6.245187|5.484047|8.978127|17.448200|8.857970|6.664529|6.150165|4.826619|4.386018|12.308456|6.354497|0.130014|0.105352|0.116802|0.122754|0.138298|0.217216|0.500000|
|3.283982|4.259078|4.700225|5.953483|8.685960|17.564498|8.682740|5.611338|4.181454|4.489715|7.908345|4.227423|0.087181|0.079909|0.087951|0.110913|0.133455|0.151812|0.222710|0.500000|
|3.675797|5.093882|6.522661|6.941965|8.807413|17.557786|8.777861|6.710568|4.414259|6.188656|9.105485|4.969631|0.092412|0.091125|0.097601|0.145135|0.212536|0.156971|0.175477|0.302140|0.500000|
|3.010231|3.843551|3.789134|4.465830|6.891602|8.841306|17.537055|8.796769|7.341310|5.563618|9.369701|4.535205|0.082534|0.075921|0.076519|0.087908|0.111777|0.107656|0.187378|0.217990|0.173824|0.500000|
|2.824500|3.629713|3.900007|4.141477|5.676999|8.650818|17.562526|8.664692|6.257108|7.270072|7.936621|4.153157|0.074640|0.072982|0.072754|0.091127|0.124240|0.098534|0.135925|0.196374|0.214925|0.302260|0.500000|
|2.757246|3.375956|3.209773|3.351319|4.286482|4.478207|6.748011|8.747811|17.525864|6.932475|7.615909|4.416942|0.075440|0.073909|0.068085|0.075660|0.098171|0.079894|0.110410|0.106257|0.111683|0.186864|0.179838|0.500000|
|3.353895|4.110906|3.623295|3.742333|4.591997|4.198681|5.449880|8.771557|17.530552|6.951079|9.343459|6.074676|0.092570|0.091379|0.079535|0.084025|0.108429|0.087256|0.117073|0.097583|0.105950|0.145422|0.132506|0.301535|0.500000|
|3.170105|3.897021|3.453168|3.891122|5.274392|4.893398|6.848183|8.808412|17.572823|5.520259|9.746973|5.324321|0.089886|0.082518|0.076887|0.080315|0.100090|0.092736|0.145944|0.117221|0.113359|0.219074|0.153281|0.300079|0.301426|0.500000|
|3.612505|4.937033|5.879877|4.998641|5.676126|6.464150|6.966310|8.703059|5.505315|17.571934|9.192627|5.664328|0.089240|0.096887|0.091045|0.130043|0.233192|0.110160|0.120871|0.133880|0.214922|0.139902|0.193244|0.141757|0.140645|0.122790|0.500000|
|3.706820|4.845163|4.889730|4.291621|4.791116|4.675452|5.463872|8.701598|6.842743|17.562385|9.181436|6.531098|0.093495|0.104024|0.089275|0.110509|0.168913|0.095960|0.108831|0.102891|0.134715|0.123277|0.143656|0.168515|0.204916|0.140193|0.301662|0.500000|
|2.932938|3.727981|3.945261|3.695608|4.416637|5.007573|6.752421|8.793692|7.065933|17.543537|7.533057|4.588324|0.075819|0.079926|0.073513|0.092182|0.134145|0.085700|0.103051|0.112015|0.144225|0.146083|0.209756|0.212211|0.174990|0.142839|0.301993|0.302865|0.500000|
|6.138357|8.734823|6.626033|5.875848|5.852666|4.584924|4.655578|6.961108|5.695301|6.928758|12.306968|17.547023|0.150233|0.173684|0.131082|0.141120|0.193107|0.124916|0.132987|0.102250|0.125531|0.112556|0.110754|0.125142|0.180086|0.136221|0.172858|0.240264|0.141436|0.500000|
|7.094012|8.863381|5.491832|6.123603|6.269493|4.377647|4.348458|5.876918|5.403175|4.799474|12.312150|17.468019|0.208928|0.178814|0.142509|0.122489|0.140125|0.136776|0.161046|0.102222|0.110980|0.114177|0.099557|0.115202|0.165671|0.148622|0.121147|0.143934|0.107572|0.302844|0.500000|
481.769236
-2693.434653
1014.951109
-70.719965
-1267.434273
785.410338
-482.023935
2.000529
40677FFFFFFFFFF7
417576079FFFFFFC
410DDBDE1642C853
40F4CF1000000001
402A000000000000
41609D2CDFFFFFFE