Version2.4 2021-04-27T06:31:47Z 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 CC(C)(C)c1ccc2c(c1)[C@@H](CC2)[NH3+] C19727491 RHF 6-31G(d) (6D,7F) CC(C)(C)c1ccc2c(c1)[C@@H](CC2)[NH3+] C01[X(C13H20N1)] 96 C1 250 [NH3+][C@@H]1CCc2c1cc(cc2)C(C)(C)C [NH3+][C@@H]1CCc2c1cc(cc2)C(C)(C)C CC(C)(C)c1ccc2CC[C@@H]([NH3+])c2c1 InChIKey=DMJGSGUUPYFGBN-GFCCVEGCSA-O InChI=1S/C13H19N/c1-13(2,3)10-6-4-9-5-7-12(14)11(9)8-10/h4,6,8,12H,5,7,14H2,1-3H3/p+1/t12-/m1/s1 InChI=1/C13H19N/c1-13(2,3)10-6-4-9-5-7-12(14)11(9)8-10/h4,6,8,12H,5,7,14H2,1-3H3/p+1/t12-/m1/s1/fC13H20N/h14H/q+1 CC(C)(C)c1ccc2c(c1)[C@@H](CC2)[NH3+] C01[X(C13H20N1)] 96 C01 250 [NH3+][C@@H]1CCc2c1cc(cc2)C(C)(C)C [NH3][C@@H]1CC[C]2[C]1[CH][C]([CH][CH]2)C(C)(C)C CC(C)(C)[C]1[CH][CH][C]2CC[C@@H]([NH3])[C]2[CH]1 InChIKey=LPKNMSMHPWCMPN-GFCCVEGCSA-N InChI=1S/C13H20N/c1-13(2,3)10-6-4-9-5-7-12(14)11(9)8-10/h4,6,8,12H,5,7H2,1-3,14H3/t12-/m1/s1 InChI=1/C13H20N/c1-13(2,3)10-6-4-9-5-7-12(14)11(9)8-10/h4,6,8,12H,5,7H2,1-3,14H3/t12-/m1/s1 916.9070855229 -558.1812431 1-A 3308.6965 52 198 250 |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| -15.87658 -11.46503 -11.38831 -11.37323 -11.36477 -11.36459 -11.36353 -11.35744 -11.35047 -11.34779 -11.34392 -11.30893 -11.30504 -11.30114 -1.49969 -1.31363 -1.24678 -1.19282 -1.16074 -1.11276 -1.09081 -1.03075 -1.02839 -0.98687 -0.96779 -0.95781 -0.93699 -0.91810 -0.85710 -0.83169 -0.81428 -0.76973 -0.75637 -0.73795 -0.72186 -0.70917 -0.69765 -0.68686 -0.67306 -0.66461 -0.65610 -0.64344 -0.63140 -0.61792 -0.61579 -0.61141 -0.60267 -0.56613 -0.56294 -0.55331 -0.46226 -0.43973 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RevisionA2.1 retrievium 27-Apr-2021 DUDE CC(C)(C)c1ccc2c(c1)[C@@H](CC2)[NH3+] C19727491 RHF 6-31G(d) (6D,10F) C1 190.159575 |X|Y|Z| 48.618895 26.671647 15.275050 27.056972 9 6 9 |36.858105| |12.399620|36.858105| |7.652655|12.359836|36.858105| |7.648158|12.359387|7.562099|36.858105| |7.458934|12.368420|7.569227|7.573985|36.858105| |6.587054|7.378459|5.252059|5.272899|13.631247|36.858105| |4.455361|4.927121|3.980965|3.998337|7.800239|13.737116|36.858105| |3.697551|4.370808|3.747301|3.755518|6.759194|7.969730|13.789139|36.858105| |3.840559|4.988282|4.383325|4.375456|7.908784|6.984841|8.007824|13.769809|36.858105| |4.942954|7.495303|6.224249|6.213641|13.669609|8.001326|6.852338|7.871122|13.758873|36.858105| |2.978117|3.704385|3.478794|3.475364|4.950713|4.513249|5.195282|8.056983|12.651642|7.323571|36.858105| |2.805313|3.476526|3.221302|3.452580|4.427853|3.979426|4.415293|6.201408|8.739189|6.304211|17.598276|0.500000| |2.613562|3.061921|2.877788|2.830006|3.992331|4.035230|5.079604|7.947690|7.885084|5.055468|12.356978|0.239843|36.858105| |2.862578|3.255954|2.926539|2.942168|4.415952|4.956978|7.281977|12.615057|7.950446|5.129116|7.768637|0.171346|12.328490|36.858105| |2.783689|3.477482|3.540483|3.240796|4.306387|3.770744|4.038293|5.388043|7.639688|6.126086|12.470077|0.254440|7.572548|5.150978|53.358707| |2.911627|3.745168|3.911244|3.571051|4.462255|3.699729|3.754504|4.729084|6.882592|6.494501|8.993389|0.223364|5.594629|4.276181|25.673682|0.500000| |2.426758|2.943925|3.004676|2.802463|3.514359|3.170388|3.422575|4.428596|5.636068|4.657566|8.969307|0.219335|6.959639|4.579931|25.647545|0.324642|0.500000| |2.845210|3.512837|3.684384|3.138842|4.356197|3.882012|4.157994|5.406925|7.150562|5.901712|9.052714|0.180520|6.956612|5.070207|25.645005|0.325320|0.323235|0.500000| |17.557645|8.705161|6.939985|5.506587|6.722599|6.680692|4.585439|3.704484|3.721849|4.582136|2.895322|0.074268|2.604385|2.880946|3.718833|0.078110|0.066295|0.079288|0.500000| |17.561808|8.707714|5.509383|6.948217|6.715454|6.693693|4.595407|3.705164|3.714847|4.575428|2.891905|0.076651|2.577307|2.888264|3.575843|0.075412|0.064185|0.073628|0.300494|0.500000| |17.576432|8.844589|7.063594|7.048872|5.468338|4.800248|3.557878|3.080069|3.239037|4.076024|2.622084|0.069581|2.308825|2.476355|3.412266|0.073588|0.061561|0.070920|0.302787|0.302917|0.500000| |7.077367|8.781815|17.564429|6.899376|5.498203|4.211789|3.305760|3.105597|3.532082|4.680438|2.931907|0.077056|2.478878|2.514880|4.083938|0.091938|0.072681|0.085907|0.174555|0.143153|0.216486|0.500000| |5.509145|8.680431|17.548282|6.871572|6.818881|4.677721|3.777021|3.776011|4.685830|6.781109|3.842459|0.099233|3.060789|2.994194|5.570183|0.131586|0.095166|0.117143|0.140345|0.122205|0.143477|0.302899|0.500000| |6.906798|8.731814|17.553221|5.482269|6.896840|5.323228|4.098101|3.793314|4.274673|5.659933|3.396451|0.085078|2.897832|2.972004|4.760281|0.104194|0.082608|0.104964|0.205983|0.140376|0.171722|0.301561|0.301272|0.500000| |6.907737|8.735929|5.483638|17.560568|6.901979|5.360667|4.130194|3.806807|4.260251|5.643392|3.389464|0.095129|2.814613|2.999398|4.135179|0.090817|0.073817|0.080901|0.140455|0.206388|0.171425|0.140729|0.140136|0.122363|0.500000| |5.507149|8.678967|6.862507|17.555510|6.828561|4.696610|3.795286|3.787781|4.680129|6.773761|3.840344|0.108573|3.003853|3.013487|4.953798|0.115418|0.086921|0.095423|0.122156|0.140490|0.143248|0.169954|0.204524|0.140029|0.301687|0.500000| |7.071313|8.783518|6.904910|17.561789|5.500356|4.222155|3.315555|3.110352|3.528299|4.676866|2.930246|0.081125|2.447865|2.524949|3.823918|0.085939|0.068841|0.076237|0.142977|0.174778|0.215853|0.206957|0.170384|0.140744|0.301486|0.302650|0.500000| |7.649862|6.828888|4.891773|4.914968|8.896400|17.781317|9.029284|5.692157|5.015319|5.671165|3.601675|0.090574|3.331061|4.039582|4.251520|0.085765|0.074930|0.089676|0.231866|0.233267|0.148931|0.114428|0.115802|0.140162|0.141419|0.116282|0.114791|0.500000| |3.925290|4.039446|3.359138|3.376885|5.593528|8.924301|17.719175|8.892718|5.663946|4.941742|4.227320|0.102682|4.447662|6.558600|4.625121|0.087410|0.082791|0.097608|0.114898|0.115329|0.089184|0.080117|0.087834|0.097206|0.098162|0.088317|0.080423|0.218909|0.500000| |4.516402|7.002681|6.562515|6.569818|8.907330|5.665184|4.939414|5.616590|8.895331|17.688147|6.630111|0.171908|4.451013|4.201511|8.677954|0.214192|0.135211|0.163190|0.113831|0.113827|0.109176|0.139212|0.228279|0.154730|0.154853|0.228824|0.139362|0.124226|0.107302|0.500000| |2.495303|2.892173|2.810990|2.622408|3.681063|3.721659|4.564712|6.505257|6.450653|4.528074|8.813508|0.176187|17.527604|8.812680|10.333655|0.151165|0.201779|0.222277|0.070242|0.067407|0.061646|0.067426|0.083179|0.080390|0.071282|0.076821|0.063922|0.086991|0.113667|0.113004|0.500000| |2.317097|2.673689|2.517578|2.544066|3.345912|3.369637|4.104405|5.764861|5.751723|4.108864|8.687244|0.220088|17.605307|8.621522|8.413353|0.134115|0.177269|0.151548|0.063693|0.064033|0.057674|0.061423|0.074375|0.069742|0.070985|0.075329|0.061932|0.079645|0.103914|0.104819|0.302617|0.500000| |2.697567|3.017777|2.663773|2.820082|3.965981|4.460760|6.266657|8.873458|6.322068|4.471368|6.333447|0.159805|8.735877|17.559486|5.865962|0.103431|0.110152|0.113717|0.074344|0.077261|0.065335|0.064648|0.075271|0.073919|0.081839|0.080047|0.067529|0.104290|0.166764|0.104563|0.176000|0.220272|0.500000| 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