Version2.5
2022-07-27T09:31:46Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
16-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)=CC2C3C4CC(N4)C123
RHF
6-31G(d)
(6D,7F)
CC1C(C)=CC2C3C4CC(N4)C123
C1[X(C11H15N)]
75
C1
210
CC1C(C)=CC2C3C4CC(N4)C123
CC1=CC2C3(C1C)C2C1CC3N1
CC1C(=CC2C3C4CC(N4)C123)C
InChIKey=RMFIPGPKZASEFT-UHFFFAOYSA-N
InChI=1S/C11H15N/c1-5-3-7-10-8-4-9(12-8)11(7,10)6(5)2/h3,6-10,12H,4H2,1-2H3
InChI=1/C11H15N/c1-5-3-7-10-8-4-9(12-8)11(7,10)6(5)2/h3,6-10,12H,4H2,1-2H3
CC1C(C)=CC2C3C4CC(N4)C123
C01[X(C11H15N1)]
75
C1
210
CC1C(C)=CC2C3C4CC(N4)C123
C[C@@H]1C[C@@H]2[C@]3([C@H]1C)[C@H]2[C@H]1C[C@@H]3N1
C[C@@H]1C[C@H]2[C@@H]3[C@H]4C[C@H](N4)[C@]23[C@H]1C
InChIKey=OBCRTJLDIWNFFK-HPKJNZPISA-N
InChI=1S/C11H17N/c1-5-3-7-10-8-4-9(12-8)11(7,10)6(5)2/h5-10,12H,3-4H2,1-2H3/t5-,6+,7+,8-,9+,10-,11+/m1/s1
InChI=1/C11H17N/c1-5-3-7-10-8-4-9(12-8)11(7,10)6(5)2/h5-10,12H,3-4H2,1-2H3/t5-,6+,7+,8-,9+,10-,11+/m1/s1
4.793934392768D+02
-2.582137580410D+03
732.3343358755
-479.6155645
1-A
1921.3204
44
166
210
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-15.53813 -11.25687 -11.25596 -11.23204 -11.22913 -11.22682 -11.22333 -11.22065 -11.21987 -11.21691 -11.21566 -11.21400 -1.28159 -1.16994 -1.06513 -1.01549 -0.98085 -0.94255 -0.92668 -0.87083 -0.80698 -0.75545 -0.72348 -0.71339 -0.69364 -0.68007 -0.61927 -0.60115 -0.59266 -0.56869 -0.55162 -0.54796 -0.53098 -0.52282 -0.51430 -0.49111 -0.48397 -0.47862 -0.46363 -0.44214 -0.42232 -0.39289 -0.35548 -0.32278
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.18282 0.22923 0.24665 0.26057 0.27427 0.27925 0.28706 0.29979 0.30091 0.31080 0.31469 0.33050 0.33270 0.34217 0.34691 0.35562 0.36174 0.36385 0.39163 0.40307 0.41672 0.41842 0.42839 0.44382 0.46385 0.47108 0.49633 0.53653 0.54956 0.56652 0.65249 0.70628 0.72519 0.74795 0.75524 0.76201 0.77479 0.79340 0.81956 0.83619 0.84153 0.86599 0.86948 0.87334 0.89934 0.90400 0.91468 0.93781 0.94372 0.95577 0.96415 0.97778 1.00682 1.02191 1.04060 1.04752 1.06581 1.07059 1.08456 1.09724 1.10735 1.11712 1.13177 1.13879 1.15116 1.16480 1.17197 1.17518 1.18182 1.18608 1.19716 1.20772 1.23170 1.24363 1.26901 1.27985 1.30262 1.31069 1.32195 1.36234 1.39633 1.41320 1.44232 1.51912 1.53484 1.54564 1.60207 1.62249 1.65778 1.71563 1.74216 1.79327 1.81273 1.83491 1.87476 1.93467 1.94164 1.99194 2.01763 2.02798 2.06016 2.06922 2.10691 2.13969 2.15848 2.16324 2.18437 2.19956 2.22530 2.24023 2.26477 2.29193 2.30560 2.31263 2.32776 2.37201 2.38743 2.43117 2.45941 2.47976 2.49636 2.53409 2.54667 2.56759 2.58373 2.61333 2.63807 2.67422 2.68129 2.69393 2.71745 2.73589 2.75508 2.77796 2.79099 2.82906 2.83958 2.87087 2.87348 2.89058 2.94127 2.95619 3.01241 3.03266 3.08158 3.10805 3.15068 3.15722 3.25483 3.26446 3.27605 3.31810 3.36777 3.45168 4.42805 4.58364 4.64698 4.71744 4.79877 4.82340 4.84466 4.86559 5.03108 5.12607 5.24805 5.26674
13.75797
1.6374 0.2033 0.3406
1.6848
|XX|YY|ZZ|XY|XZ|YZ|
-78.1612 -70.5323 -72.9219 -0.0442 -2.1148 -0.2194
|XX|YY|ZZ|XY|XZ|YZ|
-4.2894 3.3395 0.9499 -0.0442 -2.1148 -0.2194
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
30.8225 -9.2022 -1.3995 -3.7202 2.3973 10.8347 -3.4349 1.7687 -3.4303 -1.2025
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1855.4382 -601.3579 -245.8149 -16.3569 -38.6485 0.7396 4.5462 1.7517 -0.8878 -378.9495 -341.0450 -145.5660 -9.4411 9.7145 6.8376
0
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161.12045
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
105.6598 169.4990 195.7448 222.1778 250.6079 299.8304 335.2529 364.6267 403.7970 440.9384 499.4458 572.7634 612.9550 679.3441 731.1219 741.2344 796.4238 850.7264 921.1219 930.0271 934.6369 947.5074 974.6735 1020.2682 1043.6516 1057.3941 1086.1943 1099.2937 1128.6515 1135.5094 1144.9518 1156.0278 1164.9716 1171.1372 1191.1242 1204.2665 1220.6563 1225.7299 1262.1239 1275.9456 1292.8499 1350.6393 1374.8753 1386.8631 1394.7486 1422.3622 1426.8976 1466.3695 1479.5683 1487.5823 1505.1934 1547.8886 1560.3561 1569.1534 1625.1908 1635.5453 1641.3277 1647.8760 1650.8174 1874.0398 3144.8323 3192.1964 3204.9620 3239.9218 3261.5176 3266.0812 3271.3672 3276.3305 3290.0529 3299.0389 3323.8916 3326.2698 3347.8098 3367.8610 3762.0619
3.1179 2.5129 1.2177 2.6190 1.7330 1.3113 2.8480 3.1885 2.8613 4.5517 2.4387 2.5564 3.0201 2.7838 3.5165 3.6540 2.7269 2.7538 2.0371 2.2861 2.2591 3.1428 2.0190 2.6965 1.9297 1.9930 2.0143 1.9577 1.3395 1.9141 1.7495 1.6814 1.8725 1.6362 1.5397 1.7110 1.4581 1.8340 1.4453 1.6531 2.2226 1.7557 1.5473 1.4510 1.4121 1.6760 1.5152 1.6156 1.7340 1.7904 2.0166 2.6113 1.2703 1.3311 1.0466 1.0571 1.1031 1.0809 1.0552 7.2964 1.0831 1.0390 1.0360 1.1003 1.0669 1.0941 1.1031 1.1014 1.0893 1.0921 1.1065 1.0944 1.0920 1.0954 1.0746
0.0205 0.0425 0.0275 0.0762 0.0641 0.0695 0.1886 0.2498 0.2749 0.5214 0.3584 0.4941 0.6685 0.7569 1.1075 1.1828 1.0191 1.1743 1.0183 1.1650 1.1627 1.6624 1.1300 1.6538 1.2384 1.3129 1.4002 1.3939 1.0053 1.4541 1.3512 1.3239 1.4973 1.3222 1.2871 1.4620 1.2801 1.6235 1.3565 1.5857 2.1888 1.8870 1.7233 1.6443 1.6185 1.9978 1.8177 2.0467 2.2365 2.3343 2.6918 3.6863 1.8222 1.9310 1.6287 1.6661 1.7509 1.7293 1.6943 15.0980 6.3112 6.2383 6.2701 6.8048 6.6870 6.8766 6.9555 6.9656 6.9469 7.0033 7.2030 7.1339 7.2110 7.3204 8.9606
0.0434 0.0827 0.0818 0.2937 0.3183 0.1699 1.9466 1.0462 0.6720 0.3805 0.3067 0.5145 2.1115 13.3192 1.4259 2.6370 0.9722 0.7245 20.0976 6.5130 45.2916 1.6678 8.8331 39.7554 10.7475 1.0556 6.0396 8.9271 12.0912 4.4012 2.6604 2.0567 26.7733 6.9806 1.2942 1.9941 20.0491 44.7589 2.6191 2.8773 1.2554 3.0428 5.9588 5.5146 10.6568 1.9522 24.5353 6.1395 13.6527 5.8760 11.1431 0.3036 2.8313 0.6439 7.9031 7.2243 2.5259 0.9184 1.7510 2.4856 43.2457 38.2959 31.8071 33.4742 30.1003 61.1436 33.5600 27.3596 92.6679 45.6709 17.8632 54.0408 19.1180 32.0350 1.9396
0.4034 0.6133 0.0973 0.5001 0.4766 0.1058 1.6137 1.1227 0.8405 9.3374 2.2676 2.6428 4.5395 4.1035 2.9164 4.4993 5.9269 9.8702 5.3395 6.0288 3.0279 5.6863 5.5223 2.7788 5.0047 2.6535 6.8277 5.3030 1.6170 1.7473 4.7310 1.9263 5.3791 15.4147 2.2903 3.1209 7.0187 14.8963 5.2429 2.0910 5.8458 3.6955 3.3678 1.8734 1.5069 9.4390 2.6302 2.1204 3.2806 10.3396 3.5494 3.4501 1.6954 10.3545 20.3451 26.9706 8.9563 3.1482 10.2145 34.8587 87.1281 115.9786 114.1128 80.1979 93.8956 51.0555 51.5512 88.5843 80.5364 181.7198 113.5518 57.3254 71.9284 138.4902 62.0051
0.7317 0.5227 0.6746 0.6731 0.6895 0.6501 0.6209 0.4727 0.7439 0.2236 0.6247 0.7412 0.2739 0.5215 0.4498 0.5666 0.2020 0.2648 0.5698 0.5602 0.5473 0.6705 0.4286 0.7162 0.6683 0.6601 0.4773 0.5595 0.4813 0.6826 0.2584 0.4509 0.1806 0.5110 0.7489 0.1780 0.4646 0.1931 0.7418 0.7425 0.5844 0.3771 0.6252 0.4987 0.5585 0.7467 0.6053 0.7412 0.7217 0.5806 0.7469 0.2955 0.6779 0.4802 0.7494 0.7125 0.7496 0.7405 0.7094 0.1892 0.3673 0.0317 0.0212 0.7292 0.3359 0.7386 0.6158 0.7244 0.3706 0.2084 0.7487 0.1241 0.2389 0.2509 0.2862
0.8450 0.6866 0.8057 0.8046 0.8162 0.7879 0.7661 0.6420 0.8531 0.3654 0.7690 0.8514 0.4300 0.6855 0.6205 0.7234 0.3360 0.4187 0.7259 0.7181 0.7074 0.8028 0.6000 0.8346 0.8012 0.7952 0.6462 0.7175 0.6498 0.8114 0.4106 0.6216 0.3060 0.6764 0.8564 0.3021 0.6344 0.3236 0.8518 0.8522 0.7377 0.5477 0.7694 0.6655 0.7167 0.8550 0.7541 0.8514 0.8384 0.7347 0.8551 0.4562 0.8080 0.6488 0.8568 0.8321 0.8569 0.8509 0.8300 0.3182 0.5373 0.0614 0.0415 0.8434 0.5029 0.8497 0.7622 0.8402 0.5408 0.3450 0.8563 0.2208 0.3857 0.4012 0.4451
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
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
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
854.02254 2350.87756 2787.44686
0.99999 0.00486 -0.00080 -0.00485 0.99993 0.01101 0.00085 -0.01101 0.99994
1
0.10142 0.03684 0.03107
2.11322 0.76769 0.64745
152.02 243.87 281.63 319.66 360.57 431.39 482.35 524.62 580.97 634.41 718.59 824.08 881.91 977.42 1051.92 1066.47 1145.88 1224.01 1325.29 1338.10 1344.73 1363.25 1402.34 1467.94 1501.58 1521.35 1562.79 1581.64 1623.88 1633.74 1647.33 1663.27 1676.13 1685.01 1713.76 1732.67 1756.25 1763.55 1815.91 1835.80 1860.12 1943.27 1978.14 1995.39 2006.73 2046.46 2052.99 2109.78 2128.77 2140.30 2165.64 2227.07 2245.00 2257.66 2338.29 2353.18 2361.50 2370.93 2375.16 2696.33 4524.71 4592.86 4611.23 4661.52 4692.60 4699.16 4706.77 4713.91 4733.65 4746.58 4782.34 4785.76 4816.75 4845.60 5412.77
0.256254
0.265432
0.266376
0.222204
-479.359311
-479.350132
-479.349188
-479.393361
1.481570D-04
MUNgauss
RevisionA2.1
retrievium
27-Jul-2022
GDB_13 Smiles: CC1C(C)=CC2C3C4CC(N4)C123
RHF
6-31G(d)
(6D,10F)
C1
161.120450
|X|Y|Z|
35.845486 21.133035 13.777199
21.853404
10
|36.858105|
|12.434798|36.858105|
|7.411348|12.486775|36.858105|
|6.030727|7.201215|12.693307|36.858105|
|5.339525|8.071805|14.390899|7.549996|36.858105|
|5.136877|7.724003|8.107605|5.003637|12.742771|36.858105|
|5.698833|7.144279|6.362191|4.330554|7.560558|12.672040|36.858105|
|4.493824|5.118276|4.327306|3.260456|4.829054|7.263647|12.323842|36.858105|
|5.303027|5.487172|4.138723|3.208041|4.158176|5.526398|7.983133|12.290771|36.858105|
|5.536403|6.953637|4.918399|3.610615|4.984754|7.198066|8.211017|9.634650|12.270320|36.858105|
|4.048405|4.914413|4.085575|3.095779|4.549922|6.985120|7.875989|12.909587|9.302734|12.922766|53.358707|
|7.383803|12.510665|8.021426|4.984912|8.079549|12.642936|12.641219|8.241134|7.944811|12.351015|10.812767|36.858105|
|17.550007|8.763152|6.673653|6.558506|4.682365|4.223796|4.402981|3.586693|4.089077|4.305352|4.529105|5.424680|0.500000|
|17.556279|8.780365|5.438184|4.553296|4.335277|4.502157|5.145743|4.516319|5.941840|5.942564|5.661627|6.671926|0.302705|0.500000|
|17.551632|8.759101|6.724600|5.587626|5.249154|5.047577|6.153607|4.699973|5.340721|5.037873|5.353479|6.676659|0.301267|0.301125|0.500000|
|8.937837|17.443739|8.913866|6.390684|6.358734|6.174451|5.380701|4.337666|4.772620|6.414821|6.165945|8.900026|0.214647|0.213881|0.173605|0.500000|
|6.439272|6.375756|8.849502|17.532470|5.932483|4.338754|4.096370|3.131825|3.145381|3.372831|3.931431|4.506498|0.209076|0.131900|0.176567|0.152084|0.500000|
|4.556642|5.371163|8.884505|17.573892|7.109921|4.599556|3.894891|2.979127|2.842364|3.169438|3.863314|4.227274|0.133379|0.101333|0.122899|0.135998|0.301516|0.500000|
|5.591594|6.562705|8.881623|17.516205|5.860487|4.322385|3.737473|2.960023|2.993231|3.431251|3.954078|4.495279|0.180055|0.123072|0.134613|0.186513|0.302697|0.300994|0.500000|
|4.205943|5.605599|8.946699|6.690314|17.703245|8.419278|5.767076|4.045080|3.445447|3.965029|5.210061|5.616553|0.107428|0.097701|0.117763|0.133088|0.148654|0.206041|0.145520|0.500000|
|4.046816|5.637041|5.892201|4.116957|8.609409|17.692866|8.402993|6.528781|4.833533|6.370348|9.865273|8.269868|0.096183|0.102892|0.109538|0.139839|0.099359|0.109590|0.102813|0.199165|0.500000|
|5.792338|6.397640|6.199700|4.470776|6.994350|8.497383|17.699145|8.373792|6.452023|5.887484|7.571514|8.325719|0.126160|0.139571|0.194912|0.131982|0.123216|0.112365|0.103729|0.157229|0.170576|0.500000|
|3.703005|4.038187|3.625234|2.859114|4.086787|5.639921|8.404152|17.619992|8.205552|6.315417|11.796075|5.705662|0.085162|0.103052|0.110261|0.097163|0.077241|0.074217|0.072066|0.100269|0.149789|0.196238|0.500000|
|4.228260|4.272840|3.369979|2.726993|3.394022|4.334205|5.632976|8.627627|17.616238|8.620800|10.819507|5.619384|0.095580|0.134273|0.117254|0.109120|0.074534|0.068136|0.071907|0.080818|0.111708|0.134066|0.198503|0.500000|
|6.419566|5.783771|4.276354|3.385081|4.086664|5.004304|7.310724|8.391500|17.608225|8.363526|8.490831|7.233013|0.132252|0.208705|0.189917|0.134634|0.095155|0.081938|0.087081|0.094049|0.117047|0.188296|0.180077|0.295622|0.500000|
|5.090294|6.226291|4.403823|3.389710|4.283776|5.578217|5.689983|6.312366|8.191007|17.608604|11.792128|8.411876|0.115285|0.158817|0.122404|0.182504|0.087520|0.082497|0.092980|0.097139|0.144800|0.124706|0.131881|0.198172|0.179393|0.500000|
|3.710951|4.699822|4.165164|3.142262|4.896568|7.839748|7.224210|9.006236|6.395210|9.034274|25.880404|7.318939|0.086868|0.102451|0.099642|0.122486|0.079702|0.081526|0.081859|0.116429|0.270027|0.143641|0.195715|0.155711|0.135238|0.196283|0.500000|
479.393448
-2582.137726
960.038747
-69.244422
-1211.949954
732.334389
-479.615565
2.000463
407CFFFFFFFFFFFF
418E14326FFFFFFF
4125E024AE8BA2E8
41021277FFFFFFFE
C022000000000000
41874E57FFFFFFFE