Version2.5 2022-07-27T22:57:46Z 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: CC1C(C)(C)C2C3CC1(C)C2N3 RHF 6-31G(d) (6D,7F) CC1C(C)(C)C2C3CC1(C)C2N3 C1[X(C11H19N)] 87 C1 218 CC1C(C)(C)C2C3CC1(C)C2N3 CC1C(C)(C)C2C3C1(C)CC2N3 CC1C(C)(C)C2C3CC1(C)C2N3 InChIKey=BBWASOUHHCFQJN-UHFFFAOYSA-N InChI=1S/C11H19N/c1-6-10(2,3)8-7-5-11(6,4)9(8)12-7/h6-9,12H,5H2,1-4H3 InChI=1/C11H19N/c1-6-10(2,3)8-7-5-11(6,4)9(8)12-7/h6-9,12H,5H2,1-4H3 CC1C(C)(C)C2C3CC1(C)C2N3 C01[X(C11H19N1)] 87 C1 218 CC1C(C)(C)C2C3CC1(C)C2N3 C[C@H]1C(C)(C)[C@H]2[C@H]3[C@]1(C)C[C@@H]2N3 C[C@H]1C(C)(C)[C@@H]2[C@@H]3C[C@@]1(C)[C@H]2N3 InChIKey=BBWASOUHHCFQJN-ZCLKDUABSA-N InChI=1S/C11H19N/c1-6-10(2,3)8-7-5-11(6,4)9(8)12-7/h6-9,12H,5H2,1-4H3/t6-,7-,8+,9-,11+/m0/s1 InChI=1/C11H19N/c1-6-10(2,3)8-7-5-11(6,4)9(8)12-7/h6-9,12H,5H2,1-4H3/t6-,7-,8+,9-,11+/m0/s1 4.818280285848D+02 -2.730901118771D+03 804.1718971264 -482.0031842 1-A 1817.9990 46 172 218 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.53546 -11.24946 -11.24208 -11.23029 -11.22727 -11.22181 -11.21472 -11.21263 -11.21146 -11.20871 -11.20804 -11.20714 -1.27261 -1.12039 -1.05175 -0.99628 -0.96390 -0.95694 -0.92747 -0.89143 -0.84686 -0.77815 -0.72315 -0.71700 -0.69108 -0.63799 -0.61436 -0.60577 -0.60088 -0.57127 -0.56300 -0.55499 -0.54064 -0.53811 -0.53384 -0.52113 -0.51178 -0.49070 -0.47896 -0.45925 -0.45728 -0.44139 -0.42174 -0.41914 -0.40641 -0.36386 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.21417 0.23081 0.24833 0.25968 0.26961 0.28071 0.29232 0.30201 0.30781 0.31276 0.31733 0.31853 0.32885 0.34348 0.35097 0.35466 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|6.334928|7.281609|4.906355|3.863635|3.895172|5.098311|5.293501|7.376235|12.510819|36.858105| |5.820965|7.747528|7.619011|5.011992|5.748364|12.437007|9.654993|8.156743|12.171107|7.258414|36.858105| |4.077813|5.243510|5.499187|4.311457|4.303987|9.162343|12.873267|8.105342|7.716472|5.666508|12.965911|53.358707| |17.571584|8.756604|6.600986|5.121505|6.923901|4.639674|3.687440|4.077735|5.401281|4.696202|4.607279|4.692156|0.500000| |17.564334|8.811304|5.345112|4.190328|4.818845|4.354106|3.779087|4.549101|6.629925|6.923324|4.941729|5.010346|0.303609|0.500000| |17.555820|8.670272|6.424404|4.413790|6.657770|5.349548|4.121269|4.425433|6.701109|5.984519|6.245124|5.742518|0.302062|0.302412|0.500000| |9.023097|17.527564|8.685664|7.457313|5.731372|5.982676|5.362095|7.244242|8.807026|6.363920|5.652347|5.976662|0.213337|0.220341|0.173838|0.500000| |5.122848|6.623195|8.768953|17.529050|6.999322|5.439458|4.494768|4.636706|4.627796|3.541901|4.145369|4.820085|0.155160|0.118674|0.119459|0.203553|0.500000| |4.121067|5.386208|8.773011|17.531165|7.075687|6.734495|5.384857|4.723288|4.400720|3.279759|4.449781|5.495989|0.116493|0.096057|0.104884|0.145886|0.301829|0.500000| |4.530905|6.718006|8.679697|17.587579|5.520052|6.691121|6.456627|6.728485|5.526837|3.978344|4.814414|6.000361|0.122051|0.109578|0.108623|0.208852|0.302279|0.302380|0.500000| |6.881209|6.616457|8.678121|5.523177|17.569040|7.046899|4.503405|4.111682|5.210242|4.039005|6.175402|6.004076|0.187748|0.138445|0.225261|0.139510|0.141430|0.143293|0.122153|0.500000| |4.815477|5.372433|8.815127|7.119369|17.544397|6.942123|4.533707|3.907427|4.313022|3.302961|4.944767|5.499560|0.139261|0.105120|0.135995|0.126339|0.174887|0.217541|0.143721|0.302676|0.500000| |6.721681|6.535398|8.702731|6.951059|17.560726|5.521788|3.932232|3.819498|4.498857|3.558581|4.534401|4.808603|0.229461|0.137304|0.176035|0.156112|0.208675|0.173393|0.140853|0.301595|0.302574|0.500000| |4.384142|5.610807|8.575164|6.212125|7.290168|17.613791|8.669596|5.602487|5.763743|4.054094|8.600873|10.533507|0.110612|0.100759|0.126544|0.126627|0.131850|0.179363|0.151477|0.192226|0.214190|0.143995|0.500000| |3.494111|4.734434|5.597066|5.395602|4.115908|8.191664|17.610410|8.422354|5.676241|4.150212|6.339582|11.781087|0.087261|0.087584|0.093708|0.122339|0.115398|0.147029|0.170786|0.105582|0.113687|0.096221|0.201384|0.500000| |4.729909|7.433029|6.540609|6.562519|4.282827|6.500073|8.563393|17.608641|8.576658|5.948143|5.926513|7.737427|0.114560|0.123390|0.113549|0.234053|0.149756|0.143380|0.245113|0.106903|0.106465|0.107558|0.135601|0.198654|0.500000| |4.060266|5.560689|4.825348|4.345237|3.533460|5.685103|8.786779|17.530101|8.595231|7.163070|6.440219|9.956622|0.095391|0.110327|0.104658|0.152176|0.103046|0.104789|0.140450|0.094517|0.089346|0.087525|0.124682|0.197867|0.302869|0.500000| |4.709287|5.378002|4.132255|3.381276|3.361902|4.610950|5.183294|6.836879|8.825268|17.530951|6.630292|8.189836|0.103584|0.138651|0.129357|0.134789|0.085251|0.082309|0.098190|0.097182|0.082051|0.084693|0.105634|0.115675|0.147743|0.213689|0.500000| |6.934907|6.535160|4.532495|3.509121|3.883865|4.584724|4.390941|5.400126|8.751184|17.565274|6.519430|6.644409|0.139045|0.221726|0.199001|0.153014|0.091446|0.084113|0.096681|0.116846|0.090517|0.099860|0.105408|0.098216|0.127668|0.142825|0.302389|0.500000| |5.870206|6.594977|4.402126|3.709012|3.515989|4.289812|4.530801|6.580246|8.781418|17.522569|5.353406|6.117224|0.126718|0.194484|0.143053|0.184259|0.097378|0.086581|0.108638|0.098310|0.083467|0.092507|0.096663|0.103568|0.165764|0.184012|0.302186|0.301402|0.500000| |5.787780|6.405623|6.160813|4.186364|5.507023|8.223834|6.314597|5.669534|8.344026|6.519239|17.597854|11.797726|0.127321|0.137005|0.194383|0.132268|0.100932|0.105976|0.108677|0.183227|0.131217|0.122633|0.195890|0.132245|0.125201|0.135858|0.167171|0.187637|0.133965|0.500000| |3.734989|4.636256|4.488883|3.691885|3.599016|6.371294|9.068505|7.682770|7.072530|6.026864|9.059795|25.772508|0.087509|0.097684|0.106418|0.112300|0.086988|0.095263|0.107529|0.102785|0.093373|0.085267|0.152712|0.195547|0.149513|0.230021|0.199219|0.139952|0.132383|0.195750|0.500000| 481.827818 -2730.902026 1033.601507 -70.702443 -1286.175144 804.171955 -482.003189 2.000364 4057000000000004 417544441FFFFFFF 410D96A190B21641 40D5AF4000000000 4033000000000000 41366E44FFFFFFFF