Version2.5 2022-07-29T05:38:15Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 26-Jul-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: C=C1CCCC2C3CC3N3CC123 RHF 6-31G(d) (6D,7F) C=C1CCCC2C3CC3N3CC123 C1[X(C11H15N)] 75 C1 210 C=C1CCCC2C3CC3N3CC123 C=C1CCCC2C31CN3C1C2C1 C=C1CCCC2C3CC3N4CC124 InChIKey=MUHQCFGEVWTIFS-UHFFFAOYSA-N InChI=1S/C11H15N/c1-7-3-2-4-9-8-5-10(8)12-6-11(7,9)12/h8-10H,1-6H2 InChI=1/C11H15N/c1-7-3-2-4-9-8-5-10(8)12-6-11(7,9)12/h8-10H,1-6H2 C=C1CCCC2C3CC3N3CC123 C01[X(C11H15N1)] 75 C1 210 C=C1CCCC2C3CC3N3CC123 C[C@@H]1CCC[C@@H]2[C@@]31C[N@]3[C@H]1[C@@H]2C1 C[C@@H]1CCC[C@H]2[C@H]3C[C@H]3N4C[C@]124 InChIKey=HUTCIFLUTVTMMC-ZSOJELSESA-N InChI=1S/C11H17N/c1-7-3-2-4-9-8-5-10(8)12-6-11(7,9)12/h7-10H,2-6H2,1H3/t7-,8-,9+,10-,11+,12+/m1/s1 InChI=1/C11H17N/c1-7-3-2-4-9-8-5-10(8)12-6-11(7,9)12/h7-10H,2-6H2,1H3/t7-,8-,9+,10-,11+,12+/m1/s1 4.793835657588D+02 -2.590405522985D+03 736.5657928801 -479.6344693 1-A 1775.9254 44 166 210 |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| -15.55499 -11.26186 -11.25038 -11.24268 -11.23491 -11.23227 -11.22541 -11.21934 -11.21924 -11.21789 -11.21634 -11.20924 -1.30203 -1.13905 -1.11209 -1.03736 -0.99743 -0.90929 -0.88975 -0.84888 -0.80839 -0.78331 -0.76543 -0.70485 -0.68004 -0.65963 -0.63716 -0.62636 -0.58948 -0.57941 -0.56846 -0.55010 -0.53432 -0.51872 -0.51657 -0.49267 -0.47616 -0.46998 -0.44860 -0.43841 -0.43534 -0.40053 -0.34931 -0.33561 |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| 0.17437 0.22566 0.23769 0.25890 0.26826 0.27989 0.28809 0.29560 0.30832 0.31718 0.32532 0.33151 0.33634 0.34353 0.34948 0.35506 0.35946 0.37954 0.39938 0.40640 0.41766 0.43449 0.44291 0.44935 0.46062 0.48278 0.49792 0.53410 0.55338 0.57826 0.61267 0.67910 0.72867 0.73164 0.74295 0.75672 0.77761 0.79338 0.80590 0.81033 0.82763 0.84905 0.85516 0.87519 0.88727 0.91199 0.91783 0.92631 0.93526 0.95262 0.96755 0.97332 0.98517 0.99651 1.00671 1.04186 1.06744 1.08449 1.10619 1.11276 1.13306 1.13914 1.14482 1.15043 1.15984 1.16539 1.17526 1.19221 1.19381 1.20268 1.21903 1.23332 1.24576 1.25561 1.26631 1.27626 1.28329 1.30814 1.33524 1.38778 1.42210 1.44159 1.46343 1.48321 1.51204 1.54751 1.59176 1.61821 1.72146 1.75560 1.76360 1.78631 1.79712 1.85469 1.87909 1.93594 1.95705 1.97893 1.99090 2.03336 2.05585 2.07275 2.11434 2.12882 2.14016 2.16171 2.18083 2.19212 2.20749 2.23132 2.24958 2.26853 2.28916 2.30988 2.33949 2.34578 2.37258 2.40872 2.44870 2.47004 2.48741 2.50519 2.53247 2.55630 2.56367 2.60833 2.62377 2.64412 2.67026 2.70285 2.72286 2.74629 2.75710 2.78582 2.80469 2.85049 2.85857 2.86349 2.89212 2.92001 2.96057 3.00751 3.01870 3.04301 3.09095 3.10877 3.12392 3.14254 3.15916 3.19457 3.22960 3.34175 3.37823 3.43694 4.53726 4.58969 4.61001 4.68473 4.74554 4.79791 4.81703 4.93933 4.99614 5.01192 5.07713 5.17483
13.87715
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|XX|YY|ZZ|XY|XZ|YZ| 3.3764 -1.0680 -2.3084 -0.7748 2.3703 3.7817
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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 6 6 6 6 6 6 6 6 6 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 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
1222.80157 1769.02034 2494.96592 0.99995 -0.00683 0.00686 0.00670 0.99981 0.01810 -0.00698 -0.01805 0.99981 1 0.07083 0.04896 0.03472 1.47591 1.02019 0.72335 73.58 170.34 324.34 432.66 457.84 528.14 556.54 636.86 641.39 733.89 758.89 832.30 885.68 982.94 1057.40 1126.04 1137.70 1225.37 1271.56 1302.92 1332.72 1357.02 1397.66 1442.34 1460.65 1512.09 1522.71 1544.35 1573.62 1603.00 1641.87 1667.45 1701.49 1721.83 1738.77 1753.27 1781.16 1799.07 1833.09 1865.02 1886.62 1893.52 1907.38 1998.94 2025.75 2062.28 2110.94 2124.97 2148.42 2164.67 2175.63 2208.27 2228.74 2302.08 2354.60 2359.26 2364.15 2384.42 2399.76 2702.93 4577.18 4596.79 4605.62 4626.22 4653.63 4681.82 4688.16 4745.88 4763.55 4808.08 4810.94 4828.16 4879.51 4884.48 4928.56 0.256935 0.265753 0.266697 0.222688 -479.377534 -479.368716 -479.367772 -479.411781 1.476069D-04
MUNgauss RevisionA2.1 retrievium 29-Jul-2022 GDB_13 Smiles: C=C1CCCC2C3CC3N3CC123 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 30.501065 25.091897 14.696940
22.405698 11 6 7 10 1
|36.858105| |14.420856|36.858105| |7.726894|12.609358|36.858105| |5.363545|7.640342|12.443871|36.858105| |4.488789|6.397923|7.628779|12.479944|36.858105| |5.014637|7.254008|6.399449|7.412297|12.350262|36.858105| |3.896737|5.085533|4.608202|4.912767|7.426510|12.458806|36.858105| |3.658697|4.697378|4.487844|4.405591|6.038763|7.350117|12.609726|36.858105| |4.124509|5.165328|4.333202|4.103184|5.251625|7.760084|12.724554|12.854051|36.858105| |5.791734|7.414765|5.297179|4.526604|5.218567|7.674408|7.894739|7.657327|13.194171|53.358707| |6.335364|7.329904|4.849175|4.374874|4.839794|7.472346|6.558674|5.300935|8.024034|17.926273|36.858105| |7.643963|12.641429|7.462644|6.462813|7.266341|12.270968|7.895344|6.368897|8.088467|17.627630|12.915346|36.858105| |17.707429|9.124278|7.120560|4.941342|3.936590|4.085182|3.274168|3.152422|3.406319|6.067706|4.666463|5.484685|0.500000| |17.753060|9.028454|5.494161|4.296079|3.862649|4.551576|3.708297|3.433685|4.062396|7.847833|7.029826|6.891709|0.290551|0.500000| |7.445109|8.916886|17.571586|8.778629|5.523734|4.753798|3.654383|3.599628|3.517310|5.773354|4.031279|5.491866|0.229205|0.145758|0.500000| |6.067366|8.889022|17.485756|8.869870|7.087430|5.876942|4.698974|5.039130|4.545224|7.312866|4.473417|6.611733|0.157661|0.129431|0.302787|0.500000| |5.436218|7.041275|8.849356|17.511014|8.788032|6.635412|4.382694|3.761502|3.700139|5.614234|4.313741|5.959983|0.140071|0.123459|0.209543|0.173778|0.500000| |4.310379|5.540097|8.806530|17.535293|8.856531|5.444854|4.087451|3.849706|3.465219|5.026450|3.515935|4.779900|0.116720|0.098452|0.214198|0.210686|0.302828|0.500000| |3.698118|4.828746|5.520317|8.807294|17.533957|8.859686|6.376646|5.040025|4.428428|5.726616|4.087362|5.444175|0.092355|0.091347|0.123164|0.143001|0.211971|0.212004|0.500000| |4.020723|5.560168|6.929681|8.956277|17.566957|8.807673|7.263151|7.097382|5.347030|6.882645|4.316261|6.176725|0.100066|0.096663|0.142909|0.212376|0.174135|0.218566|0.304847|0.500000| |4.591995|6.006601|5.221080|6.339826|8.913106|17.532099|8.875920|5.445612|6.062302|8.179181|6.961975|8.857758|0.105352|0.120434|0.115762|0.128128|0.181048|0.134459|0.229226|0.176573|0.500000| |3.267243|4.040923|3.755505|4.150841|6.033749|8.458535|17.703776|8.543810|8.442104|7.730211|5.254493|5.688122|0.078093|0.087942|0.086110|0.105060|0.106754|0.099752|0.163936|0.162358|0.215791|0.500000| |3.037695|3.714513|3.630615|3.632395|4.785568|5.405130|8.584362|17.703398|8.658761|7.586639|4.221920|4.707904|0.074525|0.080357|0.084229|0.112646|0.088015|0.091789|0.119311|0.156298|0.122205|0.210847|0.500000| |3.937823|5.203032|5.323862|4.963928|6.510776|6.867877|8.490591|17.707433|8.652504|9.751763|4.896229|6.399908|0.095549|0.098987|0.115958|0.181223|0.112057|0.121730|0.142190|0.235812|0.138350|0.170455|0.292895|0.500000| |3.531783|4.135153|3.505859|3.344439|4.102855|5.617752|8.390559|8.541853|17.711591|12.159023|6.754045|5.863323|0.082688|0.100000|0.082285|0.101244|0.086095|0.080627|0.101225|0.115549|0.135931|0.199706|0.208957|0.172004|0.500000| |4.812969|5.458283|4.046432|3.935103|4.548889|7.143978|6.846809|5.044807|7.658690|11.962104|17.668103|8.686314|0.105238|0.146409|0.095164|0.104527|0.109977|0.089690|0.112536|0.111782|0.209091|0.165410|0.116038|0.122534|0.196542|0.500000| |6.935567|6.713061|4.408596|3.839568|3.968416|5.411652|4.799707|4.201183|5.796867|12.121817|17.746868|8.548755|0.140435|0.252096|0.107293|0.112023|0.107489|0.087830|0.095094|0.099833|0.145341|0.112838|0.097128|0.111848|0.147298|0.292940|0.500000|
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