Version2.5
2022-07-28T12:26:59Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
21-Jul-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1C=C(C)C2C3CC2(C)CN13
RHF
6-31G(d)
(6D,7F)
CC1C=C(C)C2C3CC2(C)CN13
C1[X(C11H17N)]
81
C1
214
CC1C=C(C)C2C3CC2(C)CN13
CC1=CC(C)N2C3C1C(C3)(C)C2
CC1C=C(C)C2C3CC2(C)CN13
InChIKey=ICLIXIQYYFQPCF-UHFFFAOYSA-N
InChI=1S/C11H17N/c1-7-4-8(2)12-6-11(3)5-9(12)10(7)11/h4,8-10H,5-6H2,1-3H3
InChI=1/C11H17N/c1-7-4-8(2)12-6-11(3)5-9(12)10(7)11/h4,8-10H,5-6H2,1-3H3
CC1C=C(C)C2C3CC2(C)CN13
C01[X(C11H17N1)]
81
C1
214
CC1C=C(C)C2C3CC2(C)CN13
C[C@H]1C[C@H](C)[N@]2[C@H]3[C@@H]1[C@@](C3)(C)C2
C[C@H]1C[C@H](C)[N@@]2C[C@@]3(C)C[C@@H]2[C@@H]13
InChIKey=KKRPIHZKGWCHNV-FBDQPXRJSA-N
InChI=1S/C11H19N/c1-7-4-8(2)12-6-11(3)5-9(12)10(7)11/h7-10H,4-6H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1
InChI=1/C11H19N/c1-7-4-8(2)12-6-11(3)5-9(12)10(7)11/h7-10H,4-6H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1
4.806199423729D+02
-2.650332578558D+03
765.0821854812
-480.8337478
1-A
1873.9182
45
169
214
|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|
-15.53639 -11.24702 -11.24422 -11.23449 -11.23291 -11.22460 -11.22020 -11.21671 -11.21326 -11.21244 -11.20900 -11.20533 -1.26931 -1.11485 -1.08113 -1.00499 -0.98642 -0.93367 -0.91832 -0.89724 -0.81585 -0.77184 -0.74565 -0.69771 -0.65530 -0.65180 -0.62214 -0.59824 -0.58014 -0.57049 -0.56327 -0.55534 -0.54805 -0.54098 -0.53343 -0.50864 -0.49752 -0.49112 -0.47901 -0.45847 -0.45674 -0.42760 -0.42312 -0.34387 -0.32079
|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|
0.18049 0.22686 0.25179 0.26546 0.27349 0.28622 0.28762 0.29567 0.29907 0.30906 0.31987 0.32706 0.33391 0.34078 0.34653 0.35252 0.35633 0.36723 0.37248 0.39050 0.39850 0.41986 0.42728 0.43030 0.44305 0.46026 0.47613 0.48502 0.49773 0.53128 0.59042 0.67069 0.69193 0.71880 0.72806 0.74194 0.75115 0.76527 0.76913 0.78715 0.80812 0.81908 0.84615 0.85940 0.88567 0.88978 0.90820 0.92160 0.92347 0.96859 0.98174 0.99578 0.99799 1.01353 1.02063 1.03665 1.04951 1.06728 1.08578 1.10162 1.12158 1.12325 1.14410 1.14995 1.15539 1.16355 1.17652 1.18269 1.18764 1.19194 1.19758 1.20439 1.21576 1.22646 1.23918 1.25342 1.25674 1.26836 1.27732 1.28914 1.30256 1.34457 1.39318 1.41582 1.43433 1.46335 1.48755 1.57480 1.59187 1.60956 1.62915 1.69549 1.72760 1.75453 1.76124 1.78348 1.79838 1.86464 1.94599 1.95220 2.00948 2.02381 2.04016 2.08615 2.09766 2.11307 2.15260 2.18235 2.19808 2.21796 2.22722 2.23782 2.27876 2.28447 2.29832 2.31890 2.34070 2.34355 2.36314 2.37464 2.41921 2.42943 2.45200 2.46970 2.52390 2.53200 2.53654 2.55463 2.58397 2.59990 2.64617 2.65390 2.66652 2.68270 2.69201 2.73432 2.75773 2.77849 2.81184 2.84134 2.84486 2.87754 2.89298 2.92296 2.94976 2.96452 3.01972 3.04842 3.09953 3.11097 3.15380 3.20682 3.26948 3.28368 3.31350 3.37979 3.49804 4.59686 4.63122 4.64606 4.67278 4.73809 4.79354 4.83958 4.85978 5.01453 5.09483 5.20049 5.36057
13.64041
0.6169 1.1449 0.2036
1.3164
|XX|YY|ZZ|XY|XZ|YZ|
-72.5293 -77.0021 -74.0169 -1.2450 -0.5999 -0.7964
|XX|YY|ZZ|XY|XZ|YZ|
1.9868 -2.4860 0.4992 -1.2450 -0.5999 -0.7964
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-5.5800 5.1966 -2.7044 3.4758 1.2753 -2.2760 1.3119 -2.3112 3.5007 -2.0102
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1250.8380 -929.6469 -399.2324 -3.6780 -3.1835 -11.2706 -5.7404 1.4445 2.1151 -360.7878 -280.3388 -223.2352 1.6974 -2.9630 3.3241
0
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163.13610
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
|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|
133.5359 165.6534 181.9115 209.7043 228.1718 255.3273 266.5233 318.1858 326.7285 401.7482 426.8397 482.9901 517.3570 528.7209 581.4079 604.9556 632.2948 746.9489 808.6032 872.8790 907.4326 927.1802 955.7474 960.6510 980.5784 1017.4962 1031.9517 1044.2397 1086.3498 1091.8150 1101.1706 1133.0370 1150.0732 1171.0048 1177.6089 1205.8225 1224.8261 1265.3534 1268.6510 1282.5952 1332.6715 1337.4411 1345.8888 1377.9398 1390.0547 1398.9898 1437.0499 1452.9595 1480.5762 1511.5061 1526.4662 1541.6492 1562.1667 1567.1772 1569.0555 1625.0355 1636.7414 1637.5173 1638.5540 1640.0292 1646.0636 1650.1110 1676.4521 1888.8082 3181.3309 3187.5442 3191.7505 3208.3934 3227.5714 3230.8128 3233.0307 3241.8141 3248.7602 3257.5755 3266.2096 3274.3907 3281.2018 3286.8104 3290.2739 3299.3188 3326.3563
2.8512 1.7421 2.4991 1.2276 1.0402 1.1875 2.3115 2.5024 2.4548 2.6683 3.1056 3.1676 3.6039 2.0303 3.6817 3.4086 3.3135 2.4862 3.3848 2.8718 2.4166 2.8752 2.2585 1.5674 2.0581 1.7349 2.2314 1.9467 1.6129 1.9521 2.1909 1.5418 1.6436 1.5281 1.6244 1.4897 1.8764 2.1535 1.7376 1.9674 2.0318 1.7772 1.7953 2.2945 1.6126 1.5502 1.6909 1.5954 1.5073 1.4847 1.5292 1.8531 1.2857 1.4601 1.3329 1.0473 1.0579 1.0540 1.0488 1.0539 1.0545 1.1377 1.1084 7.2218 1.0842 1.0387 1.0366 1.0377 1.0653 1.0823 1.0876 1.0766 1.1022 1.1026 1.1024 1.1011 1.1011 1.1095 1.1030 1.0917 1.0918
0.0300 0.0282 0.0487 0.0318 0.0319 0.0456 0.0967 0.1493 0.1544 0.2537 0.3334 0.4354 0.5683 0.3344 0.7333 0.7350 0.7805 0.8173 1.3039 1.2892 1.1724 1.4563 1.2155 0.8523 1.1660 1.0582 1.4000 1.2507 1.1215 1.3710 1.5652 1.1662 1.2809 1.2346 1.3272 1.2762 1.6585 2.0315 1.6477 1.9069 2.1261 1.8730 1.9160 2.5668 1.8359 1.7875 2.0573 1.9843 1.9467 1.9985 2.0994 2.5948 1.8487 2.1128 1.9334 1.6294 1.6698 1.6651 1.6591 1.6701 1.6834 1.8251 1.8355 15.1800 6.4650 6.2177 6.2218 6.2936 6.5386 6.6564 6.6980 6.6665 6.8539 6.8938 6.9289 6.9555 6.9848 7.0617 7.0356 7.0017 7.1173
0.0914 0.6782 0.2375 0.0230 0.0577 0.0818 0.1848 0.2309 0.2171 0.7421 0.6547 3.1809 1.6495 0.1750 2.4706 0.5159 2.1513 2.8258 8.0669 5.8814 2.0672 1.1816 1.5584 9.5893 3.4993 4.0711 3.1430 1.4703 2.2181 0.5237 8.1535 5.3579 3.1812 3.0679 7.0883 3.2354 11.6155 4.9797 6.3422 3.2342 9.4844 10.2933 4.2179 5.0822 7.0306 3.4904 21.5037 7.2065 19.2622 8.3608 0.7434 4.3108 3.6896 3.0201 5.5569 4.9401 6.5281 4.7171 3.0077 1.3884 0.6299 1.2268 0.4103 7.3647 39.5896 34.7118 42.2004 31.4386 44.7918 17.9993 67.3783 41.0892 37.0928 39.2696 57.2147 31.6567 13.3586 29.9300 68.2809 62.5581 35.7305
0.8011 0.6396 0.7078 0.2107 0.0106 0.0345 0.1001 1.5489 1.1323 1.1803 1.5159 3.9993 3.9605 1.0928 9.3416 5.4214 5.9212 2.8853 5.7352 7.4442 10.7238 2.6867 1.4121 8.0995 4.9594 5.8707 2.4527 3.6123 3.2378 1.1573 7.1338 5.7047 5.8103 2.3076 4.2368 9.7696 4.5755 2.4097 5.2974 7.0779 4.0926 8.0060 2.3323 5.0859 5.5162 3.7544 3.1998 8.3024 5.3409 4.4125 3.1204 7.6652 2.7466 4.7844 6.3355 16.9607 10.4559 12.2183 12.1794 30.9273 10.7264 10.7893 5.4872 36.9465 85.1268 93.6343 113.8654 99.9629 43.8631 57.3645 59.8923 196.6984 72.5843 69.1528 53.2461 62.7954 49.4813 66.7055 88.4905 129.3954 117.2689
0.6899 0.7403 0.6026 0.7063 0.5844 0.7500 0.7154 0.7490 0.6534 0.6704 0.6851 0.2475 0.5837 0.6283 0.1204 0.3815 0.0249 0.3133 0.2339 0.1593 0.7259 0.3299 0.0936 0.5113 0.6992 0.6804 0.3451 0.5318 0.7499 0.4292 0.4413 0.4160 0.3302 0.7192 0.7357 0.6081 0.6289 0.7399 0.7395 0.7221 0.3926 0.6938 0.7467 0.5302 0.7063 0.7060 0.7396 0.4058 0.6143 0.6127 0.1965 0.3063 0.5037 0.4924 0.5830 0.7363 0.7258 0.7495 0.7137 0.7318 0.7453 0.7481 0.7473 0.2392 0.4043 0.0375 0.0073 0.0368 0.2838 0.4841 0.4363 0.1761 0.6930 0.7115 0.7492 0.7328 0.5764 0.7500 0.7346 0.2070 0.3015
0.8165 0.8508 0.7520 0.8278 0.7377 0.8571 0.8341 0.8565 0.7903 0.8026 0.8131 0.3968 0.7371 0.7718 0.2150 0.5523 0.0485 0.4771 0.3791 0.2748 0.8412 0.4961 0.1711 0.6767 0.8230 0.8098 0.5131 0.6943 0.8570 0.6007 0.6124 0.5875 0.4965 0.8366 0.8478 0.7563 0.7722 0.8505 0.8502 0.8386 0.5638 0.8192 0.8550 0.6930 0.8279 0.8277 0.8503 0.5773 0.7611 0.7599 0.3284 0.4690 0.6700 0.6598 0.7366 0.8481 0.8411 0.8568 0.8330 0.8451 0.8541 0.8559 0.8553 0.3860 0.5759 0.0723 0.0145 0.0710 0.4422 0.6524 0.6075 0.2995 0.8187 0.8315 0.8566 0.8458 0.7313 0.8571 0.8470 0.3430 0.4633
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
6 6 6 6 6 6 6 6 6 6 6 7 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 12.00000 14.00307 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
1404.03360 1805.02600 2452.84858
0.99969 0.02452 -0.00308 -0.02454 0.99968 -0.00542 0.00294 0.00549 0.99998
1
0.06169 0.04798 0.03531
1.28540 0.99984 0.73577
192.13 238.34 261.73 301.72 328.29 367.36 383.47 457.80 470.09 578.03 614.13 694.92 744.36 760.71 836.52 870.40 909.73 1074.69 1163.40 1255.88 1305.59 1334.01 1375.11 1382.16 1410.83 1463.95 1484.75 1502.43 1563.02 1570.88 1584.34 1630.19 1654.70 1684.81 1694.32 1734.91 1762.25 1820.56 1825.31 1845.37 1917.42 1924.28 1936.43 1982.55 1999.98 2012.83 2067.59 2090.48 2130.22 2174.72 2196.24 2218.09 2247.61 2254.82 2257.52 2338.06 2354.91 2356.02 2357.51 2359.64 2368.32 2374.14 2412.04 2717.57 4577.23 4586.17 4592.22 4616.16 4643.76 4648.42 4651.61 4664.25 4674.24 4686.92 4699.35 4711.12 4720.92 4728.99 4733.97 4746.98 4785.88
0.279709
0.289826
0.290770
0.245035
-480.554039
-480.543922
-480.542978
-480.588713
1.533959D-04
MUNgauss
RevisionA2.1
retrievium
28-Jul-2022
GDB_13 Smiles: CC1C=C(C)C2C3CC2(C)CN13
RHF
6-31G(d)
(6D,10F)
C1
163.136100
|X|Y|Z|
30.120947 25.892502 17.211139
23.765708
9
|36.858105|
|12.464521|36.858105|
|7.520190|12.528618|36.858105|
|5.174089|7.658818|14.387098|36.858105|
|3.857830|4.881015|7.636808|12.649384|36.858105|
|4.543491|6.693298|7.820009|12.630652|7.373944|36.858105|
|5.046121|7.914141|6.710364|7.391955|4.843239|12.377465|36.858105|
|3.962913|5.196486|4.687080|5.382778|4.062610|8.956559|12.458608|36.858105|
|4.375960|5.679198|5.674420|7.078568|5.155011|12.103545|9.417075|12.301140|36.858105|
|3.449507|4.053245|4.265739|5.266320|4.592781|7.007341|5.441177|7.077747|12.605078|36.858105|
|6.225810|7.724343|6.498341|6.558489|4.567852|7.989165|8.407828|8.124493|12.425945|7.298411|36.858105|
|7.713763|13.020685|7.713498|6.834793|4.453143|8.139880|12.937141|8.072271|8.207271|5.067894|12.825313|53.358707|
|17.541911|8.818263|6.827086|4.662899|3.688039|3.912548|4.178453|3.321755|3.626630|2.974675|4.695582|7.617350|0.500000|
|17.574455|8.846871|5.496726|4.200161|3.235933|3.983275|4.708316|3.842361|3.997859|3.184534|5.626773|9.703665|0.300572|0.500000|
|17.562865|8.727668|6.790516|5.033601|3.880482|4.406320|4.577288|3.845185|4.515869|3.697824|6.716846|9.229237|0.302143|0.300944|0.500000|
|9.015908|17.502417|8.932956|6.216290|4.306087|5.688488|7.263355|4.704090|4.664727|3.450096|5.656158|12.640542|0.217882|0.216376|0.174075|0.500000|
|6.914566|8.521446|17.656311|9.112074|6.993551|5.545250|4.883977|3.704941|4.369803|3.567627|4.947504|7.536216|0.203339|0.139717|0.177261|0.197493|0.500000|
|3.835620|4.583493|7.220354|8.836963|17.572289|5.431067|4.041917|3.394613|4.158395|3.776725|3.974862|5.361465|0.106310|0.088256|0.107533|0.113910|0.219205|0.500000|
|3.498664|4.216493|5.925904|8.860454|17.514540|6.653426|4.374826|3.979659|5.319363|5.255761|4.526521|5.554578|0.091539|0.082965|0.101384|0.101882|0.151219|0.300984|0.500000|
|3.329212|4.211615|5.951657|8.860919|17.517226|6.653550|4.569378|3.879025|4.570543|4.117171|3.907391|5.377019|0.089247|0.079969|0.090858|0.109150|0.152723|0.300882|0.302930|0.500000|
|3.633651|4.960913|5.787222|8.822382|7.048120|17.553290|8.646672|7.719517|8.640034|6.418071|5.659336|7.784441|0.090240|0.090842|0.098031|0.126359|0.126168|0.141381|0.181888|0.204392|0.500000|
|4.609134|7.006241|5.892352|6.103017|4.319613|8.246060|17.621404|8.271045|6.184263|4.211190|5.828306|12.096641|0.110895|0.122721|0.111581|0.213618|0.126173|0.103352|0.105656|0.118668|0.196165|0.500000|
|3.816304|4.671361|3.990843|4.283588|3.354956|6.078516|8.471149|17.570838|8.394577|5.905493|7.340368|9.846037|0.088264|0.107562|0.103269|0.119330|0.090654|0.080740|0.092011|0.088700|0.148981|0.184074|0.500000|
|3.291915|4.203683|4.022895|4.771841|3.874015|7.659760|8.701670|17.572368|8.613031|6.395208|5.689893|7.756551|0.079453|0.088547|0.088725|0.110137|0.091277|0.089291|0.106343|0.107528|0.226840|0.198020|0.296912|0.500000|
|2.976679|3.518850|3.768091|4.751330|4.421259|6.383108|4.912962|6.436924|8.833187|17.546067|5.391418|5.796223|0.073045|0.076946|0.086534|0.086366|0.089177|0.099886|0.141702|0.116202|0.187277|0.110690|0.146921|0.186404|0.500000|
|3.470880|3.958532|4.392462|5.432110|5.046264|6.233130|4.657010|5.305774|8.834851|17.529191|6.569685|6.251219|0.084341|0.086928|0.106441|0.092274|0.104808|0.116552|0.172367|0.120037|0.156668|0.103276|0.126943|0.134146|0.301159|0.500000|
|3.235763|3.631643|3.631564|4.181805|3.672503|5.269650|4.667621|6.296690|8.847820|17.526521|6.611467|6.242190|0.077273|0.085367|0.097302|0.086922|0.086366|0.087630|0.113753|0.092738|0.134635|0.103538|0.165361|0.156651|0.301461|0.301469|0.500000|
|5.432594|5.877705|4.830852|4.775330|3.645598|5.676788|6.367853|7.108763|8.710415|6.484248|17.557553|12.165201|0.115710|0.149067|0.166131|0.129913|0.109972|0.090617|0.102223|0.089218|0.124430|0.134555|0.212662|0.142877|0.135447|0.158865|0.189487|0.500000|
|6.846765|7.589217|7.208426|6.904269|4.954379|6.854897|6.242843|5.719102|8.716018|6.561044|17.607192|12.077530|0.144504|0.157916|0.234706|0.148201|0.157925|0.123509|0.138636|0.111934|0.139765|0.132008|0.144270|0.124226|0.135926|0.190660|0.162826|0.301434|0.500000|
480.620032
-2650.332478
993.764336
-69.967883
-1245.915993
765.082241
-480.833753
2.000445
4056FFFFFFFFFFF5
41810139C7FFFFFE
41182F411C71C71A
40E3838000000000
C031000000000000
416067EFDFFFFFFF