Version2.5 2022-06-13T17:18:48Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 03-Jun-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CCC2(C)CC(NC12)C=C RHF 6-31G(d) (6D,7F) CC1CCC2(C)CC(NC12)C=C C1[X(C11H19N)] 87 C1 218 CC1CCC2(C)CC(NC12)C=C C=CC1NC2C(C1)(C)CCC2C CC1CCC2(C)CC(NC12)C=C InChIKey=NDPFZKAJOVHDHI-UHFFFAOYSA-N InChI=1S/C11H19N/c1-4-9-7-11(3)6-5-8(2)10(11)12-9/h4,8-10,12H,1,5-7H2,2-3H3 InChI=1/C11H19N/c1-4-9-7-11(3)6-5-8(2)10(11)12-9/h4,8-10,12H,1,5-7H2,2-3H3 CC1CCC2(C)CC(NC12)C=C C01[X(C11H19N1)] 87 C1 218 CC1CCC2(C)CC(NC12)C=C CC[C@@H]1N[C@@H]2[C@@](C1)(C)CC[C@@H]2C CC[C@H]1C[C@]2(C)CC[C@H](C)[C@@H]2N1 InChIKey=LDLXFTFFSLPCMY-NAKRPEOUSA-N InChI=1S/C11H21N/c1-4-9-7-11(3)6-5-8(2)10(11)12-9/h8-10,12H,4-7H2,1-3H3/t8-,9-,10-,11-/m0/s1 InChI=1/C11H21N/c1-4-9-7-11(3)6-5-8(2)10(11)12-9/h8-10,12H,4-7H2,1-3H3/t8-,9-,10-,11-/m0/s1 4.817837326714D+02 -2.649466010514D+03 763.3022127391 -482.0348203 1-A 2254.1948 46 172 218 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|6.420646|8.681682|17.547051|8.667589|5.603054|4.459409|4.200119|4.203205|6.455428|5.666501|3.173645|2.818644|0.187038|0.134551|0.157483|0.216431|0.500000| |6.971435|8.861995|17.550380|8.758061|6.331701|4.372597|5.234308|6.044669|9.399046|6.911580|4.213058|3.705101|0.173660|0.141164|0.206386|0.174691|0.302545|0.500000| |4.334996|6.455652|8.791613|17.545537|8.730879|7.593627|5.670359|4.589358|6.271461|5.980788|3.399796|2.924345|0.113297|0.103975|0.108864|0.185056|0.222395|0.175376|0.500000| |4.133847|5.709058|8.693747|17.554304|8.619303|5.848755|7.277919|6.163312|7.324744|5.897896|4.253273|3.695096|0.105211|0.097345|0.113025|0.139938|0.191997|0.221494|0.304342|0.500000| |3.347365|4.536086|4.595638|6.775087|8.786130|17.530415|6.720694|4.469624|5.763215|5.421806|3.572347|2.964258|0.084098|0.087998|0.085848|0.132934|0.112167|0.108490|0.207711|0.162604|0.500000| |3.686167|4.900234|4.300601|5.437513|8.757768|17.539303|6.902272|4.816634|6.726184|6.698371|3.963720|3.141086|0.088939|0.101795|0.093726|0.143355|0.102066|0.103753|0.147631|0.127044|0.301392|0.500000| |4.205168|6.068234|5.360796|6.849950|8.752448|17.539540|5.463026|4.194114|6.180586|6.725255|3.312432|2.738691|0.104849|0.112430|0.101117|0.205140|0.131932|0.117986|0.215542|0.143574|0.302120|0.301320|0.500000| |3.543508|4.473345|4.291545|5.437927|8.838262|7.273038|17.507144|8.839929|9.145347|6.724512|7.265817|5.027829|0.083827|0.094419|0.098213|0.113417|0.097222|0.114786|0.127862|0.145142|0.180304|0.220550|0.145306|0.500000| |3.370357|4.320357|4.803060|6.866251|8.646205|6.338778|17.557284|8.677178|7.834430|5.642210|6.305464|5.005647|0.082402|0.085593|0.094585|0.108075|0.108937|0.131501|0.154577|0.218788|0.182145|0.157272|0.132898|0.302027|0.500000| |4.282724|5.100149|5.864259|6.295383|6.632426|4.393220|8.838326|17.526911|12.414294|6.335148|9.022692|7.328339|0.101518|0.103414|0.132979|0.113680|0.125467|0.197203|0.129543|0.196307|0.112593|0.111880|0.104997|0.175152|0.220116|0.500000| |5.775225|6.099693|4.937022|4.630606|5.988329|4.447603|6.314733|9.229025|25.994137|9.223079|7.714730|5.412470|0.121278|0.157469|0.181187|0.133863|0.108460|0.145095|0.104894|0.116986|0.102885|0.125971|0.111138|0.166930|0.132098|0.187464|0.500000| |6.435418|8.736773|5.682405|5.660111|8.645436|7.212207|6.404227|6.106454|12.288697|17.507574|4.704422|3.590137|0.134920|0.186685|0.157735|0.220215|0.125231|0.139297|0.135376|0.126057|0.143047|0.208659|0.188912|0.176006|0.132068|0.135537|0.235840|0.500000| |3.328479|3.669572|3.449632|3.702401|4.756166|3.895335|6.692808|8.667972|9.234815|5.015527|17.624872|9.183495|0.078232|0.090639|0.099542|0.089289|0.080095|0.100789|0.087337|0.102485|0.098099|0.115806|0.091824|0.211450|0.152637|0.172998|0.210628|0.135053|0.500000| |2.993761|3.194528|3.409428|3.523742|3.743472|2.968284|4.854706|6.884997|6.794157|3.737021|9.092989|17.695792|0.073877|0.076677|0.093953|0.076264|0.081303|0.109250|0.082215|0.107691|0.078977|0.080513|0.072982|0.121498|0.133917|0.219617|0.131747|0.091644|0.173706|0.500000| |2.650038|2.786045|2.801588|2.918140|3.283229|2.755446|4.250754|5.464471|5.890660|3.346163|9.097445|17.711954|0.065137|0.070700|0.081459|0.068315|0.067706|0.085438|0.070259|0.085381|0.072993|0.078089|0.067672|0.118408|0.113457|0.144080|0.125226|0.087139|0.219214|0.289111|0.500000| 481.783813 -2649.465739 993.023126 -70.678289 -1245.337089 763.302268 -482.034821 2.000521 4040000000000002 41799A8D3FFFFFFB 4111CFB02C8590AF 40D8168000000000 4020000000000001 41372E9A00000000