Version2.4 2021-04-27T07:55:18Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccccc1N[C@@H]2CCC[C@@H]2O C37689973 RHF 6-31G(d) (6D,7F) Cc1ccccc1N[C@@H]2CCC[C@@H]2O C01[X(C12H17N1O1)] 87 C1 244 O[C@H]1CCC[C@H]1Nc1ccccc1C O[C@H]1CCC[C@H]1Nc1ccccc1C Cc1ccccc1N[C@@H]2CCC[C@@H]2O InChIKey=YPPKVEUMNCXZCR-NEPJUHHUSA-N InChI=1S/C12H17NO/c1-9-5-2-3-6-10(9)13-11-7-4-8-12(11)14/h2-3,5-6,11-14H,4,7-8H2,1H3/t11-,12+/m1/s1 InChI=1/C12H17NO/c1-9-5-2-3-6-10(9)13-11-7-4-8-12(11)14/h2-3,5-6,11-14H,4,7-8H2,1H3/t11-,12+/m1/s1 Cc1ccccc1N[C@@H]2CCC[C@@H]2O C01[X(C12H17N1O1)] 87 C01 244 O[C@H]1CCC[C@H]1Nc1ccccc1C O[C@H]1CCC[C@H]1N[C]1[CH][CH][CH][CH][C]1C C[C]1[CH][CH][CH][CH][C]1N[C@@H]2CCC[C@@H]2O InChIKey=YPPKVEUMNCXZCR-NEPJUHHUSA-N InChI=1S/C12H17NO/c1-9-5-2-3-6-10(9)13-11-7-4-8-12(11)14/h2-3,5-6,11-14H,4,7-8H2,1H3/t11-,12+/m1/s1 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2058.71 2089.71 2117.84 2145.20 2201.46 2211.72 2255.83 2268.29 2327.28 2344.84 2349.27 2350.63 2364.41 2388.71 2398.90 2448.09 2572.90 2604.74 4575.68 4584.88 4591.84 4622.87 4627.09 4662.05 4664.15 4687.20 4718.71 4721.81 4745.70 4816.42 4831.28 4863.76 4894.87 5516.57 5914.24 0.291863 0.304286 0.305231 0.252532 -593.327525 -593.315102 -593.314157 -593.366856 1.767533D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE Cc1ccccc1N[C@@H]2CCC[C@@H]2O C37689973 RHF 6-31G(d) (6D,10F) C1 191.131014 |X|Y|Z| 25.547567 17.385865 47.166880 27.567306 12 6 7 11 1 |36.858105| |12.610688|36.858105| |7.580186|13.783239|36.858105| |5.006844|7.859018|13.713680|36.858105| |4.435792|6.842385|8.001886|13.824812|36.858105| |5.011425|7.902311|6.926476|7.931578|13.722276|36.858105| |7.516910|13.525430|7.923721|6.800132|7.881512|13.698757|36.858105| |6.719090|7.909329|5.191642|4.535827|5.128803|7.772933|13.615480|53.358707| |4.455615|5.076754|3.896893|3.710152|4.422514|6.524055|7.661398|17.899033|36.858105| |3.989282|4.709693|3.800001|3.767836|4.654770|6.857053|6.994821|12.295093|17.507041|0.500000| |3.705696|4.210047|3.442325|3.395865|4.092264|5.670682|5.863529|10.487537|12.409359|0.241368|36.858105| |3.554122|3.705576|3.028497|2.879130|3.250705|4.155170|4.632652|8.465069|7.773332|0.155885|12.315350|36.858105| |3.734003|3.660689|2.925079|2.700490|2.965883|3.753512|4.427326|8.754747|7.853867|0.156793|7.720278|12.320092|36.858105| |3.891034|3.972644|3.138336|2.926950|3.291356|4.320828|5.084062|10.704147|12.443009|0.244347|8.032256|7.797583|12.423184|36.858105| |3.214183|3.336916|2.753283|2.641112|3.000916|3.829999|4.186854|7.772108|8.960377|0.223461|7.122741|6.628143|8.823283|17.503474|0.500000| |4.173019|4.016898|3.150171|2.855625|3.095684|3.919879|4.791498|9.529011|7.892593|0.189004|5.234189|5.171123|7.700828|13.569979|0.258839|73.516695| |17.546840|8.835039|5.837694|4.268659|3.972920|4.614763|6.778700|9.473532|4.630816|0.109543|3.992869|4.046664|4.261916|4.162342|0.093628|7.708766|0.500000| |17.502306|8.787558|5.939903|4.298637|3.953629|4.533655|6.558006|8.887433|4.491554|0.113719|3.557461|3.420439|3.789572|4.114242|0.093981|8.449923|0.302294|0.500000| |17.583845|8.869124|7.312995|4.771996|3.986569|4.180717|5.557792|6.648304|3.563733|0.090989|3.095375|3.005138|3.115949|3.190716|0.075526|6.062171|0.301233|0.302623|0.500000| |7.079116|8.982102|17.695354|8.929124|5.677992|4.977961|5.642002|5.727738|3.265883|0.088117|2.928948|2.669470|2.615931|2.756387|0.067734|5.007235|0.151182|0.155967|0.227196|0.500000| |4.090991|5.614624|8.886307|17.720640|8.905108|5.634510|4.914354|4.915751|3.078272|0.087312|2.881886|2.495538|2.346263|2.514195|0.064055|4.383823|0.098877|0.099906|0.113744|0.215162|0.500000| |3.547157|4.935265|5.664276|8.926815|17.705335|8.940556|5.630753|5.663615|3.863239|0.115661|3.725477|2.960775|2.674817|2.955103|0.076987|4.897246|0.090468|0.090075|0.090669|0.124416|0.213926|0.500000| |4.076380|5.620233|4.983436|5.665132|8.968479|17.761366|8.890695|9.587439|7.331642|0.234197|6.747625|4.479354|3.921393|4.629236|0.118325|7.082926|0.108484|0.106343|0.095938|0.108011|0.124400|0.217863|0.500000| |7.561175|7.428946|4.873384|4.085942|4.353779|5.923386|9.509072|26.005666|9.384044|0.203334|5.836828|5.301834|6.239904|7.817872|0.154241|15.373289|0.213426|0.233432|0.147227|0.114599|0.092549|0.099863|0.148737|0.500000| |3.793947|4.530876|3.792729|3.845150|4.781467|6.690812|6.383707|9.747027|8.699567|0.195719|17.616587|8.670155|5.689604|5.709522|0.142097|7.555492|0.112768|0.097412|0.088968|0.088148|0.089771|0.120715|0.223134|0.146723|0.500000| |3.102965|3.502921|2.989234|3.029873|3.676386|4.837232|4.660952|7.675368|8.855866|0.221420|17.521586|8.740666|6.276414|6.897510|0.202104|8.270342|0.090807|0.084178|0.073859|0.071648|0.073024|0.096958|0.167888|0.128446|0.302945|0.500000| |3.813036|3.915551|3.195310|2.989400|3.298571|4.122571|4.705802|8.164008|6.277393|0.130755|8.744627|17.599497|8.763821|5.907562|0.137514|7.918139|0.125412|0.098407|0.090033|0.078713|0.071964|0.082526|0.117955|0.142267|0.223267|0.176194|0.500000| |2.960396|3.077930|2.611659|2.529339|2.847070|3.498656|3.720074|6.303419|5.736107|0.128236|8.718161|17.570456|8.674895|6.041302|0.161954|7.596316|0.091998|0.079604|0.071505|0.064880|0.062095|0.073927|0.106301|0.113888|0.190037|0.224914|0.303817|0.500000| |4.294024|3.956176|3.091459|2.763466|2.945616|3.669947|4.553745|9.018444|6.616551|0.135835|6.077093|8.733605|17.576364|8.886710|0.175421|13.197337|0.143198|0.121242|0.098339|0.077698|0.066570|0.072659|0.101841|0.192534|0.138638|0.135356|0.228711|0.178678|0.500000| |3.133068|3.038698|2.509992|2.341450|2.548033|3.114526|3.542493|6.447129|5.669878|0.126288|5.796286|8.632627|17.540617|8.717838|0.220349|11.410981|0.097810|0.089192|0.074844|0.063429|0.057508|0.065005|0.090862|0.131410|0.125281|0.146895|0.184189|0.222660|0.302324|0.500000| |3.652356|3.423173|2.763157|2.513231|2.686300|3.288331|3.908531|7.238351|5.875641|0.144552|4.439809|4.685982|7.214950|9.815076|0.225780|35.759420|0.106829|0.115064|0.085472|0.070027|0.061288|0.067341|0.092893|0.175632|0.101678|0.113096|0.113207|0.112344|0.196948|0.189121|0.500000| 593.077090 -3204.244975 1192.046476 -83.422017 -1502.543426 908.924032 -593.619394 2.000914 4038000000000001 41E12C3BCD000000 417522BFC13B13B1 412009C000000000 B7B16C2614EA0800 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