Version2.5 2023-01-07T06:22:20Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 28-Dec-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC12CC1CC(C)(N)CC(=C)C2 RHF 6-31G(d) (6D,7F) CC12CC1CC(C)(N)CC(=C)C2 C1[X(C11H19N)] 87 C1 218 CC12CC1CC(C)(N)CC(=C)C2 C=C1CC(C)(N)CC2C(C1)(C)C2 CC1(N)CC2CC2(C)CC(=C)C1 InChIKey=VTLXJCYRVNKYBL-UHFFFAOYSA-N InChI=1S/C11H19N/c1-8-4-10(2)6-9(10)7-11(3,12)5-8/h9H,1,4-7,12H2,2-3H3 InChI=1/C11H19N/c1-8-4-10(2)6-9(10)7-11(3,12)5-8/h9H,1,4-7,12H2,2-3H3 CC12CC1CC(C)(N)CC(=C)C2 C01[X(C11H19N1)] 87 C1 218 CC12CC1CC(C)(N)CC(=C)C2 C[C@@H]1C[C@](C)(N)C[C@H]2[C@](C1)(C)C2 C[C@@H]1C[C@](C)(N)C[C@@H]2C[C@]2(C)C1 InChIKey=YTWKFHTWXDARGO-NAKRPEOUSA-N InChI=1S/C11H21N/c1-8-4-10(2)6-9(10)7-11(3,12)5-8/h8-9H,4-7,12H2,1-3H3/t8-,9-,10-,11-/m0/s1 InChI=1/C11H21N/c1-8-4-10(2)6-9(10)7-11(3,12)5-8/h8-9H,4-7,12H2,1-3H3/t8-,9-,10-,11-/m0/s1 4.817317252109D+02 -2.660877242295D+03 769.1850465207 -482.0092759 1-A 2042.7261 46 172 218 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|5.817844|7.516610|5.041991|6.013033|6.044095|7.249594|5.976311|6.799554|12.578885|36.858105| |5.215882|5.564528|3.941095|4.491891|4.357691|5.236938|5.027009|5.432690|7.693517|14.402839|36.858105| |7.451737|12.466412|7.300987|7.335834|6.284867|5.832437|4.784204|5.760671|7.378578|12.566604|7.679937|36.858105| |17.551758|8.812854|5.489647|6.189352|4.553874|4.495212|4.928661|4.546944|4.636794|6.332262|6.230333|6.788860|0.500000| |17.523818|8.829954|6.263615|5.508838|3.994745|3.628151|3.624043|3.879884|3.798807|5.057619|4.771863|6.706141|0.301258|0.500000| |17.554332|8.813816|7.003828|7.036914|4.567679|3.990709|4.248898|4.197245|3.766475|4.543779|4.126059|5.450780|0.301564|0.301714|0.500000| |6.944886|8.564818|17.691742|8.551758|5.426387|3.983163|3.688094|4.391164|3.648861|4.049577|3.374493|5.428732|0.140967|0.172323|0.210163|0.500000| |5.463907|8.566664|17.687111|8.583074|6.773242|4.621668|3.798196|5.149404|4.400869|4.726335|3.670946|6.855920|0.121779|0.139775|0.140851|0.293263|0.500000| |7.106462|8.728111|8.703602|17.671291|8.713728|6.248305|6.491183|6.144554|4.798143|4.916724|3.993204|5.483300|0.172105|0.144153|0.218936|0.213981|0.171974|0.500000| |4.086974|5.423722|5.968029|8.978958|17.504322|8.874835|6.638978|10.318010|5.501747|4.531840|3.539821|4.653615|0.106613|0.095027|0.112468|0.136750|0.157330|0.221003|0.500000| |4.334492|6.482447|7.025008|8.822751|17.563314|8.900159|5.502700|9.787186|7.116975|5.790367|4.139404|6.419638|0.110738|0.104088|0.110717|0.143502|0.214909|0.173425|0.305807|0.500000| |4.039201|4.517965|4.055181|5.958014|6.907253|8.769750|17.515680|9.367339|5.463779|4.557529|3.935873|3.993195|0.118869|0.091459|0.112126|0.100499|0.099955|0.185252|0.198661|0.140317|0.500000| |3.783994|4.151006|3.481032|4.714843|5.466161|8.794676|17.527236|9.566211|6.853561|5.376690|4.926489|4.109694|0.118056|0.088184|0.098888|0.085228|0.088380|0.132196|0.139231|0.123531|0.301438|0.500000| |5.665463|6.059045|4.625520|6.927331|6.647896|8.690607|17.588873|7.555033|6.791083|6.569937|5.732126|5.319186|0.184645|0.120867|0.146731|0.112013|0.109385|0.205353|0.157452|0.139257|0.301206|0.302081|0.500000| |3.004201|3.574912|3.268033|4.145633|5.775546|9.306229|7.063155|25.845110|7.399603|4.706138|3.978673|3.805855|0.086885|0.073317|0.078062|0.078308|0.089542|0.106548|0.152458|0.148639|0.171142|0.211120|0.143874|0.500000| |3.083961|3.731401|3.634473|4.773961|7.266053|9.316393|7.137553|25.849332|5.785873|4.123105|3.411203|3.670852|0.086398|0.074239|0.082771|0.087510|0.099083|0.125540|0.229730|0.174973|0.208342|0.178349|0.143611|0.329142|0.500000| |3.748135|4.466292|3.624394|4.498263|5.477138|8.877829|6.989756|9.904916|17.526433|8.957289|7.461138|5.468901|0.113525|0.091801|0.091016|0.084824|0.097746|0.110452|0.124393|0.144232|0.142125|0.209860|0.171405|0.224000|0.149905|0.500000| |3.840366|5.088562|4.351657|5.155515|6.868979|8.947389|5.527792|10.364651|17.523069|8.963229|6.028411|6.795679|0.107865|0.095630|0.092612|0.097188|0.125347|0.116373|0.145409|0.215533|0.123814|0.142521|0.138804|0.191389|0.153077|0.303867|0.500000| |4.197515|4.379580|3.317526|3.838174|3.891686|4.938816|4.980646|5.400766|7.033602|9.067883|17.699650|5.481027|0.139130|0.106779|0.097573|0.080563|0.086650|0.097999|0.090833|0.101959|0.108037|0.147217|0.151439|0.115203|0.094196|0.227238|0.153220|0.500000| |5.458925|5.302699|3.779897|4.060219|3.737159|4.170652|4.102567|4.484936|5.488812|9.073582|17.697438|7.025353|0.183228|0.148736|0.117460|0.092386|0.097320|0.102066|0.086371|0.099746|0.093760|0.110560|0.132254|0.090476|0.080586|0.145909|0.130073|0.289402|0.500000| 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