Version2.4 2021-04-27T09:24:51Z 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 C[C@H]1C[C@@H](CC(C1)(C)C)OCC[NH2+]C C43498498 RHF 6-31G(d) (6D,7F) C[C@H]1C[C@@H](CC(C1)(C)C)OCC[NH2+]C C01[X(C12H26N1O1)] 114 C1 262 C[NH2+]CCO[C@H]1C[C@H](C)CC(C1)(C)C C[NH2+]CCO[C@H]1C[C@H](C)CC(C1)(C)C C[NH2+]CCO[C@H]1C[C@H](C)CC(C)(C)C1 InChIKey=MSRHWVTTXFNXMJ-QWRGUYRKSA-O InChI=1S/C12H25NO/c1-10-7-11(14-6-5-13-4)9-12(2,3)8-10/h10-11,13H,5-9H2,1-4H3/p+1/t10-,11-/m0/s1 InChI=1/C12H25NO/c1-10-7-11(14-6-5-13-4)9-12(2,3)8-10/h10-11,13H,5-9H2,1-4H3/p+1/t10-,11-/m0/s1/fC12H26NO/h13H/q+1 C[C@H]1C[C@@H](CC(C1)(C)C)OCC[NH2+]C C01[X(C12H26N1O1)] 114 C01 262 C[NH2+]CCO[C@H]1C[C@H](C)CC(C1)(C)C C[NH2]CCO[C@H]1C[C@H](C)CC(C1)(C)C C[NH2]CCO[C@H]1C[C@H](C)CC(C)(C)C1 InChIKey=RLYUACOSNCFFMI-QWRGUYRKSA-N InChI=1S/C12H26NO/c1-10-7-11(14-6-5-13-4)9-12(2,3)8-10/h10-11H,5-9,13H2,1-4H3/t10-,11-/m0/s1 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1.9021 1.7022 1.7003 1.6899 1.6714 1.6566 1.6667 1.6993 1.6713 1.6934 1.7200 1.7237 1.7228 1.8125 2.1324 6.4277 6.3815 6.4074 6.2790 6.3278 6.3382 6.4006 6.4385 6.5661 6.7762 6.8045 6.8599 6.8625 6.9153 6.9212 6.4896 6.9125 6.9565 6.9596 6.9687 6.7477 7.3585 7.4248 7.4434 8.2652 8.8680 2.2489 4.7366 5.6002 2.9480 5.8028 6.3061 1.3100 1.8734 3.3484 0.2550 1.7173 1.8906 6.1256 0.3941 1.0870 2.2071 1.0684 0.4178 5.2657 0.2228 1.2593 0.3006 0.6944 3.1740 2.8274 1.4250 12.6577 8.3862 6.5552 9.8391 2.6191 0.3507 5.9072 3.6593 5.8663 1.5115 1.0018 4.2575 4.7593 2.2973 36.6520 20.3774 6.2451 2.6162 3.7235 6.6454 9.5292 118.1907 62.9542 16.9125 31.6322 31.8704 0.5396 35.9991 9.4006 14.6292 8.2671 8.6190 11.3364 0.5183 0.7437 12.1272 10.5574 70.9167 1.2445 14.1556 5.8223 1.1842 2.8923 3.3753 2.7141 26.7018 42.7765 12.0612 4.2391 0.9886 25.4879 15.0246 11.3447 18.8082 17.4807 4.3678 4.0769 10.4391 4.5365 9.3168 0.5258 73.7151 9.2909 23.4907 6.9905 46.4002 18.3377 25.8667 19.9506 67.4046 58.7855 21.9066 24.1341 24.8874 12.0916 17.7716 46.9411 4.0508 68.3898 29.2793 90.4893 76.6185 6.9423 4.8291 0.8876 1.5392 163.4601 101.9053 0.2261 0.1467 0.1105 0.1870 0.1010 0.0377 0.1182 0.0438 0.2657 0.1416 0.2818 0.0789 0.2868 1.1174 0.4246 0.7287 0.6345 1.1987 0.3456 0.7845 0.9368 0.4579 6.3079 1.1548 1.4312 10.4379 5.5494 1.6279 6.5913 7.7645 1.6671 2.9013 4.2469 5.2772 1.7859 4.7146 4.7421 4.1893 3.1057 6.4315 3.6784 11.2547 2.5947 2.9514 5.0837 7.3929 6.0319 2.2405 2.8898 2.4577 4.1779 4.1810 3.8309 8.6796 6.4937 11.1889 4.0885 2.5193 7.0574 3.2572 4.6808 8.3848 1.9735 2.7308 1.9094 5.4500 1.8345 2.3391 1.7936 1.0886 2.3959 3.4987 3.4299 1.5484 8.2734 6.0284 1.7183 7.4823 21.5676 11.1109 23.7984 10.2460 15.5275 12.9483 15.0026 1.1696 6.5997 5.2731 68.1880 9.9987 31.3958 10.0466 8.9794 115.5189 122.0700 10.0127 303.6923 30.6033 27.4539 33.3722 28.8611 44.9326 73.0233 79.8129 104.6957 46.2024 75.6788 105.0234 97.7802 44.8432 54.8850 47.2905 56.8282 25.9357 0.7493 0.7500 0.6475 0.7203 0.7312 0.6767 0.7029 0.7282 0.2672 0.3502 0.4952 0.0748 0.5861 0.0391 0.2256 0.3280 0.2849 0.4032 0.7073 0.3573 0.1197 0.1994 0.1403 0.3821 0.7457 0.0674 0.2301 0.5566 0.0113 0.1716 0.6697 0.7456 0.6144 0.4935 0.4487 0.7472 0.7464 0.7297 0.6851 0.6751 0.7500 0.5663 0.7469 0.7031 0.7482 0.5029 0.6723 0.6693 0.7099 0.7338 0.7467 0.3313 0.5895 0.7423 0.7499 0.6652 0.7275 0.4262 0.6874 0.7365 0.7405 0.7426 0.7497 0.7473 0.6710 0.7482 0.6741 0.5898 0.5546 0.7499 0.6840 0.4215 0.6504 0.4024 0.7432 0.7470 0.7084 0.7359 0.7451 0.7500 0.7481 0.7417 0.7497 0.7498 0.7200 0.7437 0.7419 0.7493 0.6075 0.7351 0.3886 0.3418 0.7352 0.0453 0.0552 0.4327 0.0092 0.4374 0.5124 0.6623 0.3848 0.6764 0.7331 0.0252 0.7395 0.7254 0.6767 0.7497 0.0562 0.7271 0.7500 0.7405 0.1224 0.6814 0.8567 0.8571 0.7860 0.8374 0.8447 0.8072 0.8255 0.8427 0.4217 0.5188 0.6624 0.1392 0.7390 0.0752 0.3681 0.4940 0.4435 0.5747 0.8285 0.5265 0.2138 0.3325 0.2461 0.5529 0.8543 0.1263 0.3741 0.7151 0.0223 0.2929 0.8022 0.8543 0.7611 0.6609 0.6195 0.8553 0.8548 0.8437 0.8131 0.8060 0.8571 0.7231 0.8551 0.8256 0.8559 0.6692 0.8041 0.8019 0.8304 0.8464 0.8550 0.4977 0.7417 0.8521 0.8571 0.7989 0.8423 0.5977 0.8148 0.8483 0.8509 0.8523 0.8570 0.8554 0.8031 0.8560 0.8053 0.7420 0.7135 0.8571 0.8123 0.5930 0.7882 0.5739 0.8527 0.8552 0.8293 0.8479 0.8539 0.8571 0.8559 0.8517 0.8569 0.8570 0.8372 0.8530 0.8518 0.8567 0.7558 0.8473 0.5597 0.5094 0.8474 0.0867 0.1047 0.6041 0.0183 0.6086 0.6776 0.7968 0.5558 0.8069 0.8460 0.0491 0.8502 0.8409 0.8072 0.8569 0.1065 0.8420 0.8571 0.8509 0.2181 0.8105 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 38 39 40 6 6 1 6 6 1 6 6 6 6 6 8 6 6 7 1 1 6 1 1 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 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 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 1.00783 1.00783 2010.25840 4419.74039 5160.52537 0.99998 -0.00541 -0.00200 0.00540 0.99998 -0.00269 0.00201 0.00268 0.99999 1 0.04309 0.01960 0.01678 0.89777 0.40834 0.34972 38.22 84.74 86.90 141.44 200.02 231.82 237.63 345.74 352.83 371.92 379.14 380.80 405.84 434.84 447.70 492.02 507.48 547.31 597.79 646.38 665.33 706.95 758.18 802.86 862.76 1060.35 1175.01 1222.76 1277.76 1305.86 1335.04 1360.90 1380.34 1415.51 1436.95 1475.36 1482.61 1512.15 1543.85 1557.16 1580.18 1592.44 1621.82 1648.73 1668.16 1705.38 1736.18 1786.26 1796.45 1833.70 1853.29 1872.50 1896.26 1904.36 2004.20 2013.25 2050.59 2058.41 2072.82 2085.14 2113.34 2160.35 2169.32 2191.63 2201.64 2205.65 2220.35 2237.70 2240.51 2258.40 2269.90 2280.76 2297.33 2308.99 2332.54 2343.16 2353.65 2354.56 2356.79 2357.16 2363.78 2363.94 2366.38 2373.45 2378.80 2395.12 2412.72 2643.23 4572.97 4590.47 4599.05 4599.63 4604.48 4610.29 4612.78 4620.60 4638.80 4649.95 4657.99 4672.50 4686.48 4690.06 4695.37 4699.09 4699.55 4707.08 4709.68 4714.57 4726.49 4819.25 4845.74 4851.59 5232.61 5343.44 0.404481 0.419864 0.420808 0.361917 -598.260618 -598.245235 -598.244290 -598.303182 1.975247D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE C[C@H]1C[C@@H](CC(C1)(C)C)OCC[NH2+]C C43498498 RHF 6-31G(d) (6D,10F) C1 200.201440 |X|Y|Z| 47.462194 30.055776 21.468457 31.286635 6 6 6 |36.858105| |12.452495|36.858105| |8.951302|17.500722|0.500000| |7.547631|12.428832|0.247278|36.858105| |4.885844|7.461846|0.188384|12.483630|36.858105| |4.083335|5.476112|0.138803|8.865924|17.530355|0.500000| |4.348762|6.430600|0.159372|7.538240|12.491013|0.247702|36.858105| |4.845110|7.352900|0.185754|6.333465|7.303884|0.150745|12.325723|36.858105| |7.534491|12.410299|0.246096|7.586659|6.436598|0.135571|7.562318|12.348945|36.858105| |4.176242|5.949688|0.182713|4.985509|5.806821|0.124300|7.444647|12.373489|7.519703|36.858105| |3.790027|4.877355|0.123533|4.401959|4.892395|0.115000|7.636214|12.398396|7.589781|7.678154|36.858105| |4.245519|6.143117|0.188070|7.746526|13.274640|0.260602|7.953333|6.065411|5.192757|6.131937|4.197915|73.516695| |3.806367|4.916349|0.151876|6.232968|7.876586|0.204502|5.163003|4.246246|3.974104|4.351972|3.221713|24.383801|36.858105| |3.035650|3.743679|0.117827|4.248017|5.221352|0.138897|4.130504|3.594040|3.254388|3.969037|2.867270|14.600936|12.518524|36.858105| |3.078987|3.836522|0.127266|3.962974|4.711002|0.116509|4.070249|3.850280|3.429540|4.702034|3.048923|12.951183|7.780042|12.701794|53.358707| |3.336360|4.360268|0.145815|4.425862|5.538714|0.130116|4.970429|4.755525|4.015292|6.192072|3.623308|16.129406|7.626767|9.391753|25.589586|0.500000| |3.297908|4.030885|0.139437|3.999894|4.418265|0.107512|3.771382|3.715016|3.478242|4.531298|2.926791|11.461494|7.108474|9.220042|25.685796|0.328854|0.500000| |2.509490|2.997579|0.095995|3.044174|3.541340|0.090987|3.275839|3.165611|2.805069|3.875047|2.664308|8.531655|4.988449|7.540115|17.392296|0.254478|0.256803|36.858105| |17.540960|8.759202|0.213854|6.874333|4.523293|0.108680|3.808085|4.007937|5.472880|3.629955|3.189380|7.303205|3.929128|3.109624|4.210962|0.090475|0.093628|2.510781|0.500000| |17.556932|8.777762|0.214045|5.484364|4.042727|0.094878|3.811580|4.501165|6.867216|4.081925|3.667209|6.562257|3.317336|2.768700|3.943164|0.087096|0.087040|2.413062|0.301760|0.500000| |17.541613|8.773094|0.173861|6.822573|4.530602|0.109746|4.167333|4.500016|6.823598|3.697560|3.726123|6.681197|3.382019|2.721398|3.684809|0.081245|0.078852|2.251326|0.301691|0.301817|0.500000| |6.921745|8.780242|0.213058|17.525170|8.809497|0.210763|5.489534|4.748480|5.499296|4.128395|3.534473|12.578151|6.904518|4.482190|5.451125|0.118262|0.114935|3.051153|0.207180|0.141144|0.169955|0.500000| |6.946500|8.857423|0.174273|17.515372|8.989766|0.221877|6.798925|5.638545|6.875437|4.231504|4.306372|10.086828|4.823288|3.521272|4.446669|0.099900|0.090662|2.622402|0.171684|0.141251|0.206184|0.305106|0.500000| |3.523474|4.838523|0.128708|5.511944|8.894180|0.213054|17.537390|8.748566|5.493884|6.977455|6.793671|13.260802|4.985729|4.295127|5.773087|0.145856|0.104681|3.512393|0.088423|0.088384|0.093665|0.123667|0.139748|0.500000| |4.138290|5.611991|0.131762|6.782670|9.057741|0.226263|17.529734|8.868551|6.749676|5.495286|7.348686|10.282771|4.273133|3.465012|4.540744|0.108089|0.087048|2.778682|0.100261|0.100165|0.116696|0.139730|0.199922|0.304232|0.500000| |7.001754|8.905573|0.174390|6.889476|5.700590|0.129506|6.768748|8.847287|17.498676|5.513062|7.246155|7.776406|3.497362|2.874708|3.998388|0.093178|0.082026|2.458055|0.142005|0.172837|0.208521|0.141033|0.205124|0.138541|0.197171|0.500000| |6.935434|8.821736|0.213297|5.512299|4.812834|0.106941|5.503093|8.814966|17.527211|7.083946|6.820397|7.595974|3.428468|2.933010|4.336286|0.102349|0.091344|2.674266|0.141285|0.207729|0.170308|0.123142|0.140796|0.123160|0.138876|0.304240|0.500000| |3.418649|4.597314|0.138219|4.234869|5.267576|0.119299|6.888484|8.749335|5.468292|17.518208|6.903517|10.335013|4.199030|4.055678|6.598881|0.180915|0.122767|4.188369|0.085125|0.092206|0.086327|0.100465|0.102529|0.212503|0.143593|0.123174|0.142267|0.500000| |3.963631|5.192754|0.158687|4.149808|4.459573|0.100255|5.450836|8.779674|6.766697|17.557016|7.153795|8.206554|3.568629|3.337292|5.413287|0.136908|0.109946|3.449151|0.095037|0.113412|0.097824|0.098269|0.101333|0.142567|0.123754|0.142347|0.208750|0.302147|0.500000| |4.512216|6.615856|0.234927|5.438259|6.175555|0.128936|6.579454|8.680266|6.895513|17.575706|5.521688|13.194027|5.217335|4.720434|8.075800|0.227366|0.164785|4.525392|0.112056|0.121384|0.106191|0.129420|0.120833|0.168352|0.135504|0.139157|0.179462|0.300362|0.303013|0.500000| |3.739140|4.601743|0.111400|4.337875|4.653553|0.114043|6.974544|8.740034|6.904779|5.527079|17.555935|6.749081|3.001871|2.633388|3.695816|0.087400|0.072687|2.379993|0.087226|0.098852|0.106912|0.096592|0.125497|0.166795|0.222844|0.217967|0.166614|0.140843|0.143803|0.122489|0.500000| |3.675039|4.488234|0.116534|3.826261|4.018360|0.095406|5.512539|8.759923|6.915823|7.007106|17.551538|6.423538|2.873018|2.605429|3.848491|0.092064|0.076763|2.513855|0.085517|0.103258|0.099696|0.087972|0.103455|0.139440|0.146391|0.180701|0.203638|0.169658|0.216394|0.143061|0.301874|0.500000| |3.183643|4.017147|0.105784|3.819743|4.489510|0.109467|6.929852|8.742173|5.490764|6.994711|17.535753|7.162434|3.116972|2.863670|4.153868|0.101036|0.079606|2.732598|0.076956|0.085502|0.086555|0.087925|0.103052|0.201951|0.182238|0.144812|0.140001|0.207160|0.177471|0.140891|0.301623|0.301723|0.500000| |4.258091|5.296692|0.170145|6.429320|6.615036|0.165533|4.495865|3.966519|3.984018|4.068133|3.018899|16.470396|17.528694|8.824530|9.239559|0.177890|0.201323|4.503989|0.128099|0.102133|0.101956|0.221814|0.135171|0.115573|0.106300|0.096946|0.097108|0.104842|0.095764|0.138531|0.078591|0.076456|0.079432|0.500000| |3.489701|4.315058|0.124693|5.826181|7.315626|0.229232|4.805032|3.785388|3.572124|3.686106|2.988128|16.423713|17.551224|8.929358|7.671041|0.153129|0.143104|4.125791|0.100724|0.083718|0.089282|0.184328|0.134364|0.130047|0.116905|0.090989|0.085210|0.100255|0.085633|0.115894|0.079449|0.073535|0.080824|0.301279|0.500000| |2.782912|3.278741|0.102465|3.666243|4.193723|0.114389|3.385194|3.023030|2.830954|3.297372|2.479285|10.328456|8.719707|17.628152|12.307558|0.181864|0.222795|6.783533|0.080913|0.071059|0.069610|0.111029|0.086511|0.096275|0.081666|0.070535|0.072093|0.092552|0.079758|0.107247|0.064045|0.063555|0.068514|0.215109|0.205038|0.500000| |2.728071|3.349182|0.101776|3.838956|4.944898|0.138125|4.122606|3.476467|3.042835|3.789367|2.854118|12.786710|8.838040|17.640104|12.461996|0.221385|0.181283|7.136656|0.076366|0.069411|0.069411|0.108867|0.091479|0.125625|0.097073|0.075909|0.075996|0.112335|0.088333|0.118952|0.073060|0.071281|0.081134|0.173445|0.218449|0.299453|0.500000| |2.334403|2.712120|0.086021|2.777421|3.137992|0.082378|2.850683|2.739277|2.499689|3.228319|2.336761|7.301540|4.557989|6.892794|12.323369|0.179261|0.219090|17.654602|0.065939|0.062366|0.058428|0.079125|0.067175|0.083556|0.068709|0.061715|0.066440|0.094524|0.081366|0.103454|0.058945|0.061600|0.066067|0.118488|0.108289|0.202516|0.176993|0.500000| |2.350685|2.817939|0.087750|2.918778|3.503589|0.091991|3.326847|3.134379|2.702731|3.770437|2.692957|8.248467|4.670868|6.894802|12.348564|0.219854|0.180386|17.658362|0.064705|0.062480|0.059489|0.080113|0.070948|0.102745|0.078770|0.066612|0.070950|0.118133|0.092327|0.116735|0.066954|0.069781|0.078447|0.112172|0.112022|0.166072|0.214883|0.298961|0.500000| 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