Version2.5 2022-07-28T15:51:37Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 22-Jul-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1C2CC3C2CCCC(C)N13 RHF 6-31G(d) (6D,7F) CC1C2CC3C2CCCC(C)N13 C1[X(C11H19N)] 87 C1 218 CC1C2CC3C2CCCC(C)N13 CC1CCCC2C3N1C(C)C2C3 CC1CCCC2C3CC2N1C3C InChIKey=CFNQLHXBHGQQAM-UHFFFAOYSA-N InChI=1S/C11H19N/c1-7-4-3-5-9-10-6-11(9)12(7)8(10)2/h7-11H,3-6H2,1-2H3 InChI=1/C11H19N/c1-7-4-3-5-9-10-6-11(9)12(7)8(10)2/h7-11H,3-6H2,1-2H3 CC1C2CC3C2CCCC(C)N13 C01[X(C11H19N1)] 87 C1 218 CC1C2CC3C2CCCC(C)N13 C[C@@H]1CCC[C@@H]2[C@@H]3[N@]1[C@@H](C)[C@H]2C3 C[C@@H]1CCC[C@H]2[C@@H]3C[C@H]2[N@]1[C@H]3C InChIKey=CFNQLHXBHGQQAM-ZKKRXERASA-N InChI=1S/C11H19N/c1-7-4-3-5-9-10-6-11(9)12(7)8(10)2/h7-11H,3-6H2,1-2H3/t7-,8+,9+,10-,11-/m1/s1 InChI=1/C11H19N/c1-7-4-3-5-9-10-6-11(9)12(7)8(10)2/h7-11H,3-6H2,1-2H3/t7-,8+,9+,10-,11-/m1/s1 4.818028901801D+02 -2.720497809152D+03 798.8718611903 -482.0037997 1-A 1861.5352 46 172 218 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|4.454672|6.556925|6.833692|4.731382|5.662887|8.781305|17.509718|8.859756|6.904640|5.319885|3.954306|7.666920|0.119065|0.111368|0.105187|0.231451|0.171542|0.117162|0.108451|0.129070|0.184687|0.500000| |3.446176|4.717371|5.531324|4.491798|5.529272|8.897319|17.535758|8.918786|5.478957|4.433256|3.720686|6.363954|0.090895|0.086849|0.087178|0.140975|0.138506|0.120748|0.100491|0.137775|0.236091|0.305730|0.500000| |3.229241|4.252234|4.076740|3.539327|4.649213|5.455360|8.909594|17.519754|8.927385|5.427796|4.597153|6.287759|0.083020|0.087330|0.080223|0.134088|0.099544|0.090389|0.085272|0.124439|0.129884|0.211150|0.225316|0.500000| |3.451262|4.671320|4.614901|4.384202|6.582793|6.830395|8.828303|17.514862|8.779955|6.720259|6.269517|7.954420|0.085246|0.091961|0.088683|0.133134|0.105896|0.111377|0.103108|0.194553|0.160945|0.173648|0.210157|0.304948|0.500000| |4.725739|6.393678|4.845867|3.944723|5.042311|5.344319|6.943091|8.918490|17.522871|8.791147|5.528988|8.817707|0.117692|0.135428|0.107869|0.238899|0.115666|0.093307|0.099253|0.122984|0.115669|0.213795|0.144526|0.212577|0.173711|0.500000| |3.670309|4.618265|3.809706|3.469907|4.623402|4.446032|5.459359|8.859676|17.512504|8.893072|7.266809|7.541228|0.090052|0.106981|0.090013|0.143894|0.090611|0.084359|0.088740|0.125600|0.102018|0.143548|0.124701|0.223917|0.207239|0.305848|0.500000| |5.971289|7.046655|4.709328|4.402905|5.620315|4.650577|4.638694|5.463711|8.964168|17.520938|9.024383|12.755167|0.130210|0.195169|0.141059|0.196898|0.107714|0.099052|0.120817|0.140930|0.103065|0.127209|0.102610|0.124458|0.137532|0.226835|0.211191|0.500000| 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