Version2.5 2022-07-27T21:12:09Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 18-Jul-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CCCC2C3CC1CC23N RHF 6-31G(d) (6D,7F) CC1CCCC2C3CC1CC23N C1[X(C11H19N)] 87 C1 218 CC1CCCC2C3CC1CC23N CC1CCCC2C3CC1CC23N CC1CCCC2C3CC1CC23N InChIKey=KGGHAHLDICXQCQ-UHFFFAOYSA-N InChI=1S/C11H19N/c1-7-3-2-4-9-10-5-8(7)6-11(9,10)12/h7-10H,2-6,12H2,1H3 InChI=1/C11H19N/c1-7-3-2-4-9-10-5-8(7)6-11(9,10)12/h7-10H,2-6,12H2,1H3 CC1CCCC2C3CC1CC23N C01[X(C11H19N1)] 87 C1 218 CC1CCCC2C3CC1CC23N C[C@H]1CCC[C@H]2[C@H]3C[C@@H]1C[C@@]23N C[C@H]1CCC[C@H]2[C@H]3C[C@@H]1C[C@@]23N InChIKey=KGGHAHLDICXQCQ-OGBGREFGSA-N InChI=1S/C11H19N/c1-7-3-2-4-9-10-5-8(7)6-11(9,10)12/h7-10H,2-6,12H2,1H3/t7-,8+,9-,10+,11+/m0/s1 InChI=1/C11H19N/c1-7-3-2-4-9-10-5-8(7)6-11(9,10)12/h7-10H,2-6,12H2,1H3/t7-,8+,9-,10+,11+/m0/s1 4.817642963374D+02 -2.677816801982D+03 777.4780071697 -482.0121652 1-A 2024.0472 46 172 218 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|7.490513|9.062492|5.478063|4.521122|4.159432|4.700051|5.914460|8.854593|17.561690|8.918950|5.891811|6.120481|0.148350|0.226877|0.184924|0.214069|0.125608|0.139079|0.127816|0.101134|0.095866|0.105323|0.105236|0.132199|0.233765|0.186167|0.500000| |4.260652|5.638643|4.372099|4.428174|4.355025|5.470924|6.245541|6.207362|8.769453|17.575721|9.075206|10.394935|0.098796|0.120702|0.107913|0.159286|0.101944|0.107855|0.138185|0.098901|0.105983|0.102357|0.125260|0.140228|0.157549|0.130366|0.236315|0.500000| |4.636346|7.117832|5.863261|6.593483|5.727823|6.338094|5.805903|5.689615|8.613478|17.569254|8.692303|8.602725|0.111497|0.122154|0.112295|0.221925|0.133676|0.130900|0.241612|0.137720|0.138229|0.124054|0.136805|0.124243|0.129586|0.131092|0.188347|0.304383|0.500000| 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