Version2.5
2022-06-13T15:37:15Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
03-Jun-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1CCC2=C(C)C(NC12)C=C
RHF
6-31G(d)
(6D,7F)
CC1CCC2=C(C)C(NC12)C=C
C1[X(C11H17N)]
81
C1
214
CC1CCC2=C(C)C(NC12)C=C
C=CC1NC2C(=C1C)CCC2C
CC1CCC2=C(C)C(NC12)C=C
InChIKey=RFMQVBGTOHWEHV-UHFFFAOYSA-N
InChI=1S/C11H17N/c1-4-10-8(3)9-6-5-7(2)11(9)12-10/h4,7,10-12H,1,5-6H2,2-3H3
InChI=1/C11H17N/c1-4-10-8(3)9-6-5-7(2)11(9)12-10/h4,7,10-12H,1,5-6H2,2-3H3
CC1CCC2=C(C)C(NC12)C=C
C01[X(C11H17N1)]
81
C1
214
CC1CCC2=C(C)C(NC12)C=C
CC[C@@H]1N[C@@H]2[C@H]([C@H]1C)CC[C@@H]2C
CC[C@@H]1N[C@H]2[C@@H](C)CC[C@H]2[C@H]1C
InChIKey=AXOBVLDOGNTMIH-SSRBZLIGSA-N
InChI=1S/C11H21N/c1-4-10-8(3)9-6-5-7(2)11(9)12-10/h7-12H,4-6H2,1-3H3/t7-,8+,9-,10-,11-/m0/s1
InChI=1/C11H21N/c1-4-10-8(3)9-6-5-7(2)11(9)12-10/h7-12H,4-6H2,1-3H3/t7-,8+,9-,10-,11-/m0/s1
4.805670329794D+02
-2.576625596941D+03
728.1363203952
-480.8492605
1-A
2244.8753
45
169
214
|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|
-15.53331 -11.25232 -11.23981 -11.22526 -11.22153 -11.21972 -11.21895 -11.21649 -11.21509 -11.21412 -11.21260 -11.19482 -1.23201 -1.11020 -1.06666 -1.03918 -0.98245 -0.94517 -0.91968 -0.88403 -0.81371 -0.76224 -0.74622 -0.69631 -0.67065 -0.64019 -0.62841 -0.61593 -0.59358 -0.57716 -0.56104 -0.55331 -0.54095 -0.53649 -0.52224 -0.51192 -0.50128 -0.47980 -0.46803 -0.45717 -0.44993 -0.43680 -0.38320 -0.34760 -0.31873
|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|A|A|A|
0.16912 0.19308 0.23156 0.25659 0.26397 0.27731 0.27957 0.29256 0.29697 0.30620 0.31096 0.32291 0.33013 0.33743 0.34136 0.34651 0.35661 0.36417 0.37783 0.38201 0.40299 0.42051 0.43393 0.44993 0.46466 0.47298 0.49627 0.50563 0.52665 0.54063 0.55958 0.67841 0.71367 0.72009 0.72336 0.74387 0.75620 0.76468 0.77915 0.78370 0.81302 0.82442 0.84627 0.87130 0.88371 0.90214 0.90926 0.92272 0.93486 0.94953 0.96156 0.97044 0.98792 0.99140 1.00044 1.00815 1.02187 1.05546 1.08187 1.09658 1.10568 1.12414 1.13127 1.14958 1.14979 1.15234 1.16649 1.18088 1.18104 1.19219 1.19424 1.20513 1.21631 1.21833 1.23836 1.24083 1.24269 1.25452 1.26326 1.27539 1.28923 1.31677 1.36275 1.36367 1.38600 1.44156 1.49451 1.51199 1.52284 1.56525 1.61206 1.65437 1.70947 1.73015 1.76285 1.79293 1.84576 1.86612 1.89368 1.91293 1.96896 1.97981 1.99157 2.03388 2.06659 2.09485 2.12524 2.14035 2.14633 2.15293 2.17233 2.18929 2.22073 2.23571 2.25814 2.27961 2.31123 2.32254 2.34901 2.35012 2.36034 2.39691 2.43160 2.44580 2.47482 2.49852 2.54251 2.55196 2.56014 2.57915 2.58739 2.61271 2.63794 2.66607 2.68498 2.73815 2.74130 2.76691 2.79666 2.81507 2.86395 2.87598 2.89415 2.92177 2.95666 2.98312 2.99908 3.01327 3.05013 3.09871 3.15288 3.20282 3.22722 3.25095 3.29430 3.39299 3.57423 4.42448 4.56868 4.58970 4.62137 4.71916 4.74673 4.80226 4.88947 4.92203 5.00550 5.13172 5.17055
13.27497
0.2171 0.4946 -0.9519
1.0944
|XX|YY|ZZ|XY|XZ|YZ|
-72.2982 -74.4576 -74.2275 -1.3011 1.1019 2.6272
|XX|YY|ZZ|XY|XZ|YZ|
1.3629 -0.7965 -0.5664 -1.3011 1.1019 2.6272
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
10.1400 -2.1288 -2.8987 -2.9287 -2.8902 0.4482 4.5794 -0.2821 -3.1549 -0.0323
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1999.7984 -701.4322 -329.0309 -19.9279 -6.7390 -0.5270 8.4481 7.1846 3.6564 -476.6793 -386.9382 -176.1476 1.6939 2.0311 -5.0338
0
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163.13610
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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81
|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|
65.1152 86.1458 106.0382 142.4731 158.3974 211.8027 234.9488 243.4959 273.7940 327.0134 370.1863 386.1621 417.5026 517.3471 568.4093 611.7606 634.2987 703.7648 769.9793 776.4430 803.0475 840.4674 886.9673 959.4640 971.0788 988.6754 1037.1768 1057.0138 1070.1414 1079.7752 1116.5120 1137.5941 1145.1612 1161.5932 1168.6605 1185.6039 1198.9150 1239.2760 1257.9826 1286.2195 1312.5888 1336.7816 1349.3600 1403.3228 1429.8532 1437.4882 1446.2535 1461.6229 1473.3814 1485.4262 1512.2375 1529.9414 1568.3330 1573.2271 1584.1881 1607.8522 1626.2563 1627.5249 1636.1707 1638.9384 1645.8404 1653.7773 1869.8238 1941.6584 3105.4118 3185.8990 3194.1888 3201.1181 3203.5903 3213.0879 3225.6468 3241.2899 3241.9890 3260.3502 3264.1296 3278.3492 3292.4245 3312.5209 3330.4674 3403.8911 3796.9419
3.3402 3.0683 2.7659 1.9357 1.0890 1.8656 1.2572 2.5909 2.4136 2.3656 2.2499 2.5109 3.0240 2.4937 2.9725 3.5080 3.0279 3.8977 2.2056 2.5420 1.9689 1.9527 2.3006 1.9962 2.1466 2.0204 1.9112 1.8371 1.8015 1.3248 2.0148 1.6916 1.1856 1.6452 1.8561 1.6407 2.3791 1.9353 2.3537 2.3088 1.4647 1.3603 1.4283 1.5976 1.3201 1.5798 1.9235 1.2045 1.3880 1.6990 1.6131 1.3688 1.3124 1.3531 1.2669 1.3304 1.0664 1.0655 1.0558 1.0528 1.0525 1.0984 4.2188 9.8595 1.0831 1.0801 1.0440 1.0694 1.0478 1.0686 1.0720 1.1005 1.1008 1.1005 1.1034 1.1011 1.1003 1.0764 1.0772 1.1163 1.0762
0.0083 0.0134 0.0183 0.0232 0.0161 0.0493 0.0409 0.0905 0.1066 0.1490 0.1817 0.2206 0.3106 0.3932 0.5658 0.7735 0.7178 1.1374 0.7704 0.9029 0.7481 0.8127 1.0664 1.0827 1.1927 1.1636 1.2114 1.2093 1.2155 0.9100 1.4798 1.2898 0.9160 1.3079 1.4936 1.3588 2.0148 1.7512 2.1946 2.2504 1.4868 1.4322 1.5322 1.8537 1.5901 1.9234 2.3705 1.5161 1.7752 2.2088 2.1735 1.8877 1.9019 1.9731 1.8732 2.0264 1.6617 1.6629 1.6653 1.6662 1.6798 1.7700 8.6905 21.9003 6.1538 6.4590 6.2756 6.4567 6.3361 6.4997 6.5715 6.8119 6.8165 6.8923 6.9268 6.9726 7.0271 6.9591 7.0399 7.6206 9.1411
0.1305 0.0175 0.0655 0.0865 0.2842 1.0366 0.4871 0.4207 0.6056 2.8480 0.1101 2.3547 1.2648 2.5418 9.1855 1.8571 17.9695 19.4592 3.2402 0.9660 19.8609 2.2257 39.3737 0.4624 4.1608 6.9110 3.5575 2.5260 8.2346 46.2262 0.9106 4.1669 8.1515 6.1102 9.1725 5.5869 33.4268 6.9485 6.4579 1.4896 0.5236 1.5825 2.2176 0.3568 4.9734 0.5842 0.3350 12.6188 0.6737 2.6541 7.5570 20.1138 3.4113 16.5614 5.9341 41.2576 3.5622 4.3478 6.5564 2.5700 4.4800 0.5200 1.8905 1.7673 75.8898 26.9564 63.9202 16.1948 26.8809 63.4450 67.4766 33.5211 13.0096 77.7013 64.1750 31.2871 33.4658 24.4129 8.2508 23.7140 1.9800
0.9036 5.7421 1.5890 0.2961 0.2885 1.5134 1.2577 0.7121 1.0028 2.3127 1.6903 2.1498 7.0290 3.0091 6.8988 7.8924 2.2132 2.9130 2.3988 2.8790 10.3471 8.5218 9.7380 4.3720 4.8404 7.3300 4.0975 4.3249 1.4052 1.7483 4.2073 2.0134 2.9375 10.2241 0.6533 2.5918 1.2906 2.6971 3.8761 0.4717 10.7526 6.7108 2.4100 7.7353 14.5946 3.5602 4.8514 18.1104 30.8264 8.5949 1.2896 2.4536 11.1750 0.9710 6.6777 6.1794 14.8821 19.7642 19.4909 17.9441 7.5947 13.4773 49.7054 84.3657 79.3098 28.0940 161.0121 49.4238 82.3849 71.1964 270.7925 94.0380 49.5811 55.0609 116.9421 64.1220 53.7907 23.0840 124.1139 93.3046 85.3441
0.7493 0.7460 0.7406 0.7494 0.7432 0.6385 0.7428 0.5881 0.3842 0.5832 0.6039 0.2831 0.3634 0.7492 0.7474 0.1437 0.2859 0.6155 0.7082 0.3731 0.1357 0.2374 0.1598 0.4186 0.5638 0.5759 0.6040 0.6301 0.7474 0.7361 0.7418 0.7209 0.7233 0.7494 0.5327 0.6487 0.4855 0.7261 0.6458 0.6256 0.7496 0.5532 0.7235 0.7412 0.3447 0.6405 0.7136 0.5093 0.4681 0.4400 0.7187 0.4629 0.4812 0.6722 0.3596 0.4705 0.7477 0.7356 0.6550 0.7409 0.7187 0.6186 0.2086 0.2748 0.3419 0.6133 0.0525 0.6746 0.1161 0.7473 0.0488 0.6830 0.4221 0.6180 0.6317 0.7218 0.6232 0.6896 0.1351 0.6284 0.3027
0.8567 0.8546 0.8509 0.8568 0.8527 0.7794 0.8524 0.7407 0.5551 0.7367 0.7531 0.4413 0.5331 0.8566 0.8554 0.2512 0.4447 0.7620 0.8292 0.5435 0.2389 0.3837 0.2756 0.5902 0.7211 0.7309 0.7531 0.7731 0.8555 0.8480 0.8518 0.8378 0.8395 0.8567 0.6951 0.7869 0.6536 0.8413 0.7848 0.7697 0.8569 0.7124 0.8396 0.8514 0.5127 0.7809 0.8328 0.6749 0.6377 0.6111 0.8363 0.6328 0.6497 0.8040 0.5289 0.6399 0.8556 0.8477 0.7916 0.8512 0.8363 0.7644 0.3452 0.4311 0.5096 0.7603 0.0998 0.8057 0.2081 0.8554 0.0930 0.8117 0.5937 0.7639 0.7743 0.8384 0.7679 0.8163 0.2380 0.7718 0.4648
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
6 6 6 6 6 6 6 6 7 6 6 6 1 1 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 14.00307 12.00000 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 1.00783 1.00783
1059.96283 2730.33233 3228.04329
0.99998 0.00612 -0.00055 -0.00612 0.99995 0.00828 0.00060 -0.00828 0.99997
1
0.08171 0.03172 0.02683
1.70265 0.66100 0.55908
93.69 123.94 152.57 204.99 227.90 304.74 338.04 350.34 393.93 470.50 532.62 555.60 600.69 744.35 817.81 880.19 912.61 1012.56 1107.83 1117.13 1155.41 1209.25 1276.15 1380.45 1397.17 1422.48 1492.27 1520.81 1539.69 1553.56 1606.41 1636.74 1647.63 1671.27 1681.44 1705.82 1724.97 1783.04 1809.96 1850.58 1888.52 1923.33 1941.43 2019.07 2057.24 2068.22 2080.84 2102.95 2119.87 2137.20 2175.77 2201.24 2256.48 2263.52 2279.29 2313.34 2339.82 2341.65 2354.08 2358.07 2368.00 2379.42 2690.26 2793.61 4467.99 4583.80 4595.73 4605.70 4609.25 4622.92 4640.99 4663.49 4664.50 4690.92 4696.35 4716.81 4737.06 4765.98 4791.80 4897.44 5462.95
0.278163
0.289615
0.290559
0.240880
-480.571097
-480.559646
-480.558702
-480.608380
1.666208D-04
MUNgauss
RevisionA2.1
retrievium
13-Jun-2022
GDB_13 Smiles: CC1CCC2=C(C)C(NC12)C=C
RHF
6-31G(d)
(6D,10F)
C1
163.136100
|X|Y|Z|
38.411305 22.913792 15.633391
23.962736
8
|36.858105|
|12.468825|36.858105|
|7.438631|12.281822|36.858105|
|5.861661|7.640483|12.229332|36.858105|
|6.180556|8.025827|7.952405|12.646088|36.858105|
|5.018822|5.537593|5.181114|7.249060|14.458654|36.858105|
|3.869223|4.002840|4.031862|5.639344|7.479333|12.711974|36.858105|
|4.835790|5.177960|4.283282|4.995462|8.210927|12.499449|7.229266|36.858105|
|6.390011|7.335439|5.106662|5.236073|8.232307|8.139119|5.065446|12.957489|53.358707|
|7.428225|12.343370|7.987221|7.729856|12.695092|8.161026|5.006682|8.020031|17.861677|36.858105|
|3.581607|3.962650|3.469171|3.974207|5.730063|7.543981|5.777051|12.603218|10.410131|5.747114|36.858105|
|2.985802|3.161106|2.812155|3.158629|4.177070|5.312493|4.763063|7.589622|7.285364|4.163251|14.443205|36.858105|
|17.531429|8.818443|6.725073|5.026576|4.800949|3.985831|3.274042|3.793640|6.413929|5.441865|2.977509|2.551323|0.500000|
|17.592057|8.799338|5.439755|4.611999|5.248546|4.640418|3.601369|4.958440|9.378779|6.694147|3.679768|3.118025|0.300618|0.500000|
|17.549912|8.749138|6.794128|6.385201|6.790857|5.785068|4.558019|5.194063|8.345315|6.774667|3.703576|3.099434|0.301326|0.302766|0.500000|
|8.909842|17.530564|8.744342|5.590960|5.735421|4.348827|3.304264|4.326935|8.331247|8.707492|3.543923|2.897212|0.214588|0.212725|0.173212|0.500000|
|5.514725|8.778266|17.539231|8.762552|6.382333|4.429014|3.538573|3.803767|6.125183|6.817148|3.267204|2.665859|0.144393|0.123320|0.137709|0.223418|0.500000|
|7.075781|8.648524|17.565548|8.616602|5.819353|4.260684|3.551509|3.593344|5.656847|5.689165|2.950996|2.470759|0.207053|0.141621|0.182826|0.196375|0.303611|0.500000|
|4.442423|5.697444|8.665628|17.544581|8.772522|6.022685|5.137879|4.311764|5.935077|6.054595|3.711029|2.991130|0.110747|0.102597|0.130046|0.128884|0.226589|0.187631|0.500000|
|5.590803|6.117026|8.635425|17.559205|8.857930|6.523793|5.804398|4.496227|6.127247|5.829830|3.559809|2.932706|0.138402|0.121823|0.185605|0.128983|0.176352|0.220355|0.303355|0.500000|
|3.789672|3.676893|3.591069|4.677589|5.870689|8.890519|17.518459|6.545151|6.374343|4.371032|5.114120|4.537349|0.089733|0.100187|0.127206|0.085256|0.086851|0.090810|0.115834|0.139749|0.500000|
|3.253886|3.432803|3.446967|4.581894|5.866071|8.884248|17.531353|6.471929|6.107071|4.331023|6.181376|5.335808|0.077888|0.086044|0.102065|0.081528|0.087418|0.084591|0.123436|0.126108|0.302734|0.500000|
|3.719630|3.876493|4.195635|6.245763|6.977861|8.876597|17.576783|5.376131|5.811593|4.555237|4.492844|3.793018|0.089910|0.093188|0.122198|0.088886|0.102134|0.104653|0.164369|0.192587|0.300845|0.301277|0.500000|
|4.570694|4.443678|3.700193|4.216067|6.119629|8.833525|6.698324|17.504934|12.317754|5.924050|8.989856|7.319392|0.101283|0.135273|0.140868|0.105133|0.090625|0.090030|0.101270|0.111768|0.196177|0.165765|0.138017|0.500000|
|5.210585|6.023931|4.338743|4.276112|6.024586|5.975550|4.159588|9.208743|25.958366|9.220429|7.492932|5.484205|0.113700|0.162302|0.133470|0.156731|0.112054|0.100246|0.103931|0.102822|0.107888|0.107735|0.099216|0.199865|0.500000|
|5.501084|8.890124|7.038807|6.571624|8.872464|6.347809|4.303448|6.386909|12.219056|17.404643|5.487794|4.007062|0.123687|0.142074|0.137681|0.222531|0.197813|0.140811|0.162611|0.136149|0.103096|0.109431|0.111095|0.133566|0.229105|0.500000|
|3.408444|3.978141|3.581561|4.085411|5.738612|6.711364|5.151845|8.643761|9.218671|5.868565|17.637948|9.168253|0.079821|0.095190|0.095719|0.100626|0.096880|0.083265|0.109936|0.098335|0.121326|0.155099|0.118359|0.172651|0.192616|0.172554|0.500000|
|2.594389|2.774788|2.519900|2.799282|3.543943|4.267710|3.970115|5.453194|5.833991|3.549695|9.086353|17.709446|0.062796|0.074758|0.073951|0.072039|0.067649|0.061954|0.075386|0.072162|0.104160|0.126183|0.091790|0.143931|0.125291|0.098562|0.218466|0.500000|
|2.940852|2.987812|2.642960|2.948268|3.818979|4.892123|4.597861|6.887016|6.708234|3.777488|9.091191|17.687667|0.070080|0.086539|0.085994|0.075874|0.068650|0.065630|0.076483|0.077972|0.130434|0.138974|0.101397|0.219887|0.137000|0.097826|0.173580|0.289138|0.500000|
480.567017
-2576.625662
957.004470
-69.931460
-1208.985635
728.136373
-480.849262
2.000587
4040000000000001
4183FC910FFFFFFF
411C6CE511111110
40C72B0000000000
4030000000000000
41372E9A00000000