Version2.4 2021-04-27T07:48:15Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H]1CC[C@@H]([C@@H](C1)N2CCOCC2)[NH3+] C36875283 RHF 6-31G(d) (6D,7F) C[C@H]1CC[C@@H]([C@@H](C1)N2CCOCC2)[NH3+] C01[X(C11H23N2O1)] 105 C1 256 C[C@H]1CC[C@@H]([C@@H](C1)N1CCOCC1)[NH3+] C[C@H]1CC[C@@H]([C@@H](C1)N1CCOCC1)[NH3+] C[C@H]1CC[C@H]([NH3+])[C@@H](C1)N2CCOCC2 InChIKey=KONDSYIEZCUYSY-GARJFASQSA-O InChI=1S/C11H22N2O/c1-9-2-3-10(12)11(8-9)13-4-6-14-7-5-13/h9-11H,2-8,12H2,1H3/p+1/t9-,10-,11+/m0/s1 InChI=1/C11H22N2O/c1-9-2-3-10(12)11(8-9)13-4-6-14-7-5-13/h9-11H,2-8,12H2,1H3/p+1/t9-,10-,11+/m0/s1/fC11H23N2O/h12H/q+1 C[C@H]1CC[C@@H]([C@@H](C1)N2CCOCC2)[NH3+] C01[X(C11H23N2O1)] 105 C01 256 C[C@H]1CC[C@@H]([C@@H](C1)N1CCOCC1)[NH3+] C[C@H]1CC[C@@H]([C@@H](C1)N1CCOCC1)[NH3] C[C@H]1CC[C@H]([NH3])[C@@H](C1)N2CCOCC2 InChIKey=ISPBDLVEYFWJPT-GARJFASQSA-N InChI=1S/C11H23N2O/c1-9-2-3-10(12)11(8-9)13-4-6-14-7-5-13/h9-11H,2-8H2,1,12H3/t9-,10-,11+/m0/s1 InChI=1/C11H23N2O/c1-9-2-3-10(12)11(8-9)13-4-6-14-7-5-13/h9-11H,2-8H2,1,12H3/t9-,10-,11+/m0/s1 1042.1221282495 -613.4780254 1-A 3158.3571 55 201 256 |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| -20.67019 -15.85356 -15.70920 -11.45298 -11.41781 -11.38650 -11.38556 -11.38149 -11.37851 -11.37829 -11.35486 -11.35262 -11.35009 -11.31666 -1.50500 -1.48596 -1.37553 -1.26145 -1.17827 -1.16679 -1.16115 -1.06395 -1.05378 -1.01378 -0.99798 -0.95997 -0.94421 -0.92241 -0.89974 -0.88900 -0.83708 -0.80466 -0.79393 -0.77566 -0.76805 -0.76260 -0.74301 -0.73548 -0.72709 -0.70029 -0.69049 -0.68061 -0.67377 -0.66519 -0.65332 -0.63473 -0.63237 -0.62873 -0.61917 -0.58930 -0.58099 -0.57237 -0.56630 -0.53295 -0.50149 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0.7880 0.3946 0.8222 0.3318 0.3637 0.2227 0.2783 0.8555 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 6 6 1 6 6 6 1 6 1 6 7 6 6 8 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1701.58156 3955.26832 4617.37707 0.99973 0.02272 0.00453 -0.02267 0.99968 -0.01159 -0.00479 0.01148 0.99992 1 0.05090 0.02190 0.01876 1.06063 0.45629 0.39086 88.83 128.49 154.52 195.11 311.91 356.92 369.30 385.17 392.86 399.25 429.75 459.38 547.12 551.48 588.82 642.98 660.95 720.07 764.75 806.86 896.11 946.55 1094.73 1151.82 1215.81 1277.00 1331.13 1357.73 1366.47 1415.53 1444.55 1479.07 1489.84 1521.20 1528.14 1568.82 1599.24 1618.81 1624.93 1655.25 1711.42 1729.73 1748.65 1770.93 1784.12 1818.08 1825.45 1874.17 1908.19 1944.70 1949.03 1988.31 2033.53 2038.92 2079.97 2090.66 2113.91 2119.85 2135.90 2145.33 2165.12 2180.76 2211.45 2214.04 2229.20 2238.54 2242.72 2262.55 2285.71 2292.25 2339.84 2342.35 2357.94 2362.55 2363.97 2366.45 2371.50 2379.26 2389.58 2398.62 2593.93 2666.67 4559.38 4575.24 4592.09 4602.80 4605.05 4616.67 4619.95 4624.73 4653.48 4657.60 4679.14 4689.52 4696.40 4702.32 4716.16 4721.66 4728.23 4758.35 4762.43 4764.37 4964.72 5314.44 5405.74 0.373072 0.385924 0.386868 0.334416 -613.104954 -613.092102 -613.091157 -613.143610 1.759282D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE C[C@H]1CC[C@@H]([C@@H](C1)N2CCOCC2)[NH3+] C36875283 RHF 6-31G(d) (6D,10F) C1 199.181039 |X|Y|Z| 44.850372 27.481661 19.785123 28.998971 12 6 7 8 10 1 1 |36.858105| |12.450492|36.858105| |8.967562|17.561699|0.500000| |7.538311|12.422002|0.248159|36.858105| |4.886008|7.482738|0.189220|12.429330|36.858105| |4.377868|6.433563|0.156936|7.632265|12.490763|36.858105| |4.183489|5.619858|0.130547|6.875528|8.924686|17.607851|0.500000| |4.834106|7.256716|0.179638|6.321056|7.316553|12.291660|0.245123|36.858105| |4.141412|5.482290|0.134710|4.946220|5.505627|9.001942|0.230097|17.576447|0.500000| |7.563602|12.378597|0.245349|7.538761|6.428805|7.541875|0.184786|12.338981|0.249828|36.858105| |3.954683|5.524585|0.160526|4.797799|5.762415|7.659226|0.157417|12.946336|0.259851|7.324416|53.358707| |4.131458|5.728942|0.194375|4.719364|5.333800|5.664727|0.121401|7.561157|0.158464|6.303078|17.647545|36.858105| |3.140882|3.950564|0.128622|3.492453|3.971319|4.175893|0.094710|4.985752|0.118485|4.226646|10.593861|12.515176|36.858105| |2.821661|3.398670|0.105405|2.974909|3.285822|3.623050|0.085639|4.485121|0.114974|3.838388|9.156869|7.926626|13.678262|73.516695| |2.753379|3.337833|0.098617|2.976362|3.353850|3.965808|0.094699|5.045035|0.138071|4.003157|10.556339|6.784756|8.231739|24.299396|36.858105| |3.328391|4.187053|0.119237|3.609120|4.037406|5.169520|0.121631|7.805730|0.222269|5.607539|17.618827|7.949124|6.804725|14.101319|12.528226|36.858105| |3.287595|4.395524|0.117159|4.962582|7.649106|12.590530|0.252718|7.759796|0.192301|4.982114|9.728135|5.210605|4.312204|6.699502|4.279338|5.170066|53.358707| |3.039321|3.958725|0.107130|4.706114|7.458029|8.969875|0.203007|5.716433|0.141999|4.168896|7.425989|4.487934|3.889173|5.953931|3.660789|4.147973|25.702400|0.500000| |2.970461|3.793385|0.099513|4.166853|5.707495|9.010128|0.232159|6.667302|0.191722|4.450481|8.240700|4.370745|3.776561|6.201186|4.120703|4.973698|25.693549|0.324506|0.500000| |3.223923|4.327053|0.120965|4.543909|6.568178|9.360498|0.184903|7.981646|0.190653|4.966461|12.910312|6.502397|5.474811|8.284407|5.385411|6.380758|25.323570|0.316514|0.322537|0.500000| |17.564320|8.785578|0.215215|6.878350|4.522408|3.826747|0.101333|3.991629|0.095670|5.489974|4.669902|3.696293|2.913337|4.599353|2.484667|2.899107|4.064172|0.078773|0.074675|0.081324|0.500000| |17.561120|8.774720|0.213997|5.479993|4.046777|3.822824|0.100756|4.478844|0.109451|6.909053|5.234919|4.103383|3.168436|5.176701|2.808631|3.377953|4.072314|0.076258|0.076114|0.083388|0.302104|0.500000| |17.541023|8.764397|0.174020|6.814067|4.528154|4.227156|0.118999|4.531820|0.113312|6.836018|4.879274|3.550041|2.775123|4.530418|2.548889|3.096047|4.312930|0.081404|0.081306|0.084347|0.301578|0.301556|0.500000| |6.864772|8.814708|0.216770|17.575156|8.877514|5.547609|0.141424|4.745798|0.107831|5.491492|5.402046|4.135083|3.210972|4.831705|2.657634|3.092925|5.604851|0.113618|0.097385|0.106928|0.205389|0.140621|0.167848|0.500000| |6.972041|8.824954|0.174449|17.505685|8.856451|6.919482|0.204704|5.645957|0.133302|6.764107|5.653311|3.889059|2.999638|4.707560|2.708332|3.295608|6.231788|0.120641|0.112250|0.112546|0.173196|0.141399|0.206966|0.304057|0.500000| |4.489777|6.736585|0.200117|8.807114|17.553430|8.810180|0.174215|6.533065|0.135672|5.665716|8.294919|6.305934|4.678745|6.481364|3.584636|4.144008|9.608489|0.198443|0.143731|0.191156|0.118948|0.107266|0.110687|0.214414|0.173467|0.500000| |4.069212|5.470253|0.139951|8.818808|17.526708|8.871516|0.219127|5.408491|0.124909|4.824717|6.127772|4.179513|3.362961|5.055397|2.918352|3.390369|9.438525|0.216294|0.151140|0.156550|0.108676|0.094689|0.108867|0.213712|0.215389|0.303011|0.500000| |7.144646|8.906757|0.174555|6.752254|5.577939|6.703306|0.191981|8.954037|0.234167|17.512017|7.550392|4.680371|3.444860|5.749618|3.450298|4.695648|6.157279|0.106691|0.117927|0.119525|0.143667|0.177735|0.212836|0.139141|0.197674|0.130094|0.125043|0.500000| |6.851073|8.776295|0.214320|5.490018|4.844855|5.508642|0.137290|8.844539|0.208830|17.567388|9.429612|6.402225|4.387289|7.394005|4.265987|6.025237|5.654444|0.098038|0.105905|0.120143|0.140519|0.205271|0.167214|0.123104|0.138641|0.127520|0.106635|0.305446|0.500000| |4.627679|6.141036|0.216072|4.560010|4.642892|4.827811|0.109464|6.695363|0.146899|6.759792|12.233782|17.523972|8.916190|12.612204|5.903528|7.078019|5.738872|0.102406|0.102310|0.136181|0.112760|0.134830|0.107273|0.112136|0.105716|0.144322|0.102544|0.136666|0.217034|0.500000| |4.403025|6.405033|0.235181|5.586921|6.558626|6.057629|0.126395|6.901083|0.140725|6.060860|12.325520|17.630299|8.939545|10.208333|5.047536|5.696977|7.360201|0.135716|0.120429|0.179323|0.112891|0.116260|0.103111|0.139001|0.120605|0.245348|0.137922|0.126373|0.157188|0.301622|0.500000| |3.042331|3.695200|0.123604|3.253741|3.563492|3.556986|0.082651|4.101510|0.098394|3.745088|7.662292|8.873613|17.628210|16.934162|5.902683|5.060140|4.873818|0.092682|0.087845|0.119624|0.080185|0.086219|0.073828|0.085745|0.077480|0.117326|0.085214|0.085971|0.109195|0.217956|0.213337|0.500000| |2.854403|3.589242|0.113740|3.366582|4.023925|4.220692|0.095297|4.652244|0.112067|3.785442|9.483423|8.843422|17.475117|16.566282|7.304623|5.907230|6.413954|0.121246|0.113350|0.172514|0.074466|0.078214|0.071228|0.086602|0.080836|0.134108|0.097132|0.088016|0.104559|0.174044|0.216930|0.300751|0.500000| |2.495698|2.918290|0.084986|2.602365|2.854992|3.338559|0.082680|4.162450|0.118911|3.487222|7.644670|5.054821|5.902295|16.920081|17.630109|8.870089|4.830624|0.085927|0.097854|0.117552|0.062738|0.071613|0.064956|0.065148|0.067006|0.083190|0.070274|0.086240|0.105201|0.132448|0.110605|0.132407|0.147894|0.500000| |2.540281|3.089925|0.090561|2.876597|3.357846|3.988691|0.095166|4.695205|0.128965|3.611118|9.434204|5.878051|7.299309|16.568856|17.478489|8.856091|6.342211|0.111943|0.126201|0.168378|0.064465|0.070604|0.065919|0.071753|0.073010|0.100253|0.082850|0.088053|0.102213|0.134840|0.131639|0.147940|0.217972|0.300732|0.500000| |3.063584|3.768318|0.103000|3.387150|3.821795|5.144483|0.127425|7.272761|0.249050|5.090563|12.367510|5.704738|5.061175|10.192344|8.913105|17.566330|7.293136|0.117181|0.155179|0.174649|0.074228|0.085247|0.081628|0.080280|0.088823|0.104926|0.091650|0.127366|0.145119|0.143272|0.126882|0.110722|0.132423|0.211757|0.217328|0.500000| |3.538383|4.288758|0.121606|3.503480|3.680058|4.505006|0.109947|6.901876|0.198565|5.906631|12.232779|7.060489|5.883524|12.532709|8.889019|17.496030|5.716274|0.096792|0.112555|0.134732|0.084226|0.103489|0.091072|0.083855|0.089627|0.103605|0.085917|0.137759|0.198718|0.208633|0.143077|0.131825|0.134759|0.217692|0.173873|0.301191|0.500000| 612.955225 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