Version2.5 2022-06-13T07:55:06Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 02-Jun-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1(CCC2C(CCN)C12)C=C RHF 6-31G(d) (6D,7F) CC1(CCC2C(CCN)C12)C=C C1[X(C11H19N)] 87 C1 218 CC1(CCC2C(CCN)C12)C=C NCCC1C2C1C(CC2)(C)C=C CC1(CCC2C(CCN)C12)C=C InChIKey=CLHSLUXEKTVRFF-UHFFFAOYSA-N InChI=1S/C11H19N/c1-3-11(2)6-4-8-9(5-7-12)10(8)11/h3,8-10H,1,4-7,12H2,2H3 InChI=1/C11H19N/c1-3-11(2)6-4-8-9(5-7-12)10(8)11/h3,8-10H,1,4-7,12H2,2H3 CC1(CCC2C(CCN)C12)C=C C01[X(C11H19N1)] 87 C1 218 CC1(CCC2C(CCN)C12)C=C NCC[C@@H]1[C@H]2[C@@H]1[C@](CC2)(C)CC CC[C@]1(C)CC[C@H]2[C@@H](CCN)[C@@H]12 InChIKey=RYBBYBPDUNRSQQ-ZRUFSTJUSA-N InChI=1S/C11H21N/c1-3-11(2)6-4-8-9(5-7-12)10(8)11/h8-10H,3-7,12H2,1-2H3/t8-,9+,10-,11+/m0/s1 InChI=1/C11H21N/c1-3-11(2)6-4-8-9(5-7-12)10(8)11/h8-10H,3-7,12H2,1-2H3/t8-,9+,10-,11+/m0/s1 4.817239729782D+02 -2.596219217319D+03 736.7973638366 -481.9926152 1-A 2618.8998 46 172 218 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|4.258080|6.265079|8.753552|17.540602|8.924296|5.443620|4.482301|3.885136|4.350921|6.184058|5.823402|4.216849|0.108841|0.101584|0.110836|0.223504|0.175959|0.500000| |4.252175|5.629402|8.685455|17.540400|8.693406|6.367225|6.044206|5.409309|5.906512|5.785923|4.470800|3.445443|0.107315|0.098899|0.121025|0.191021|0.222942|0.303778|0.500000| |4.051432|5.627111|5.589815|8.535484|17.688359|8.578826|5.433163|4.801966|4.836942|8.433743|4.932726|3.726214|0.095823|0.104116|0.109370|0.127176|0.130384|0.217773|0.190450|0.500000| |4.579269|5.372003|4.725502|5.422362|8.857607|17.632806|8.860151|6.974543|6.349988|8.919314|4.167514|3.381611|0.101769|0.122895|0.135671|0.104336|0.125585|0.123708|0.136999|0.219269|0.500000| |5.820260|6.114161|7.109079|6.621915|6.520556|8.739920|17.647389|8.973204|9.856257|6.356269|4.142166|3.376081|0.135523|0.130609|0.207569|0.144992|0.260408|0.133634|0.193937|0.136409|0.172605|0.500000| |5.481806|5.171297|4.845508|4.623658|5.407520|8.920622|17.489243|8.885351|9.666177|6.060246|3.704208|3.155001|0.121948|0.138256|0.202057|0.106554|0.152387|0.102272|0.126467|0.122256|0.211642|0.304502|0.500000| |3.388337|3.620524|3.683453|4.179604|5.073130|7.018976|8.842971|17.434074|12.138991|4.517043|2.902215|2.477674|0.081044|0.088236|0.107046|0.085063|0.108108|0.096795|0.123674|0.130708|0.213721|0.174725|0.211129|0.500000| |3.478107|3.912274|4.446994|5.473391|5.920660|6.895083|8.881429|17.556922|12.553158|4.631214|3.102768|2.584671|0.085060|0.086420|0.108423|0.101492|0.132953|0.121782|0.183799|0.147064|0.172225|0.215158|0.174213|0.302958|0.500000| |3.304288|3.211178|3.352134|3.402367|3.615171|4.648514|7.032350|9.353206|25.865827|3.517269|2.564102|2.265840|0.082166|0.084688|0.110580|0.079714|0.106494|0.079595|0.102396|0.089511|0.123713|0.176017|0.209767|0.218797|0.181946|0.500000| |2.841580|2.907130|3.171383|3.415758|3.532533|4.192604|5.720871|9.343305|25.884492|3.198055|2.385212|2.092632|0.071887|0.072386|0.090864|0.076607|0.098695|0.081161|0.108004|0.090192|0.112160|0.149523|0.146092|0.215735|0.226501|0.328925|0.500000| |6.258233|8.572379|5.599111|5.632084|8.466266|8.658843|5.380951|4.050079|4.364242|17.684763|7.271188|5.454468|0.132157|0.180662|0.154059|0.126664|0.131815|0.138477|0.123871|0.202763|0.224966|0.133384|0.140676|0.111567|0.107644|0.086573|0.078682|0.500000| |5.449890|8.685669|6.966394|6.394376|6.201534|4.708785|3.714049|3.024854|3.497606|7.094010|17.639854|9.252343|0.139095|0.139216|0.122257|0.195170|0.140073|0.195817|0.130767|0.154917|0.113094|0.106274|0.093723|0.079055|0.086158|0.067692|0.064669|0.187182|0.500000| |4.745953|5.414681|4.300649|3.673008|3.628564|3.247209|2.791774|2.325827|2.823051|4.354108|9.132103|17.706741|0.134850|0.135268|0.104036|0.127656|0.100447|0.106103|0.085026|0.093598|0.082261|0.079867|0.075041|0.061704|0.064375|0.056175|0.052629|0.126048|0.222757|0.500000| |7.200609|6.663343|4.761890|3.715691|3.705693|3.582792|3.184039|2.550088|3.130258|4.820273|9.037371|17.724869|0.217717|0.219857|0.142592|0.135196|0.116627|0.099844|0.087051|0.091037|0.089012|0.092177|0.088414|0.066947|0.068693|0.063223|0.057352|0.135622|0.173951|0.289972|0.500000| 481.724590 -2596.221978 966.367889 -70.660532 -1218.790031 736.797417 -481.992614 2.000556 4038000000000002 417CAFFDFFFFFFFE 4113F4DD37A6F4DD 40A4480000000000 3BD79CA100000000 40E2BF7FFFFFFFFF