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 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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 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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 6 7 9 1 |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| 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|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| 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