Version2.5
2022-06-13T17:18:48Z
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)CC(NC12)C=C
RHF
6-31G(d)
(6D,7F)
CC1CCC2(C)CC(NC12)C=C
C1[X(C11H19N)]
87
C1
218
CC1CCC2(C)CC(NC12)C=C
C=CC1NC2C(C1)(C)CCC2C
CC1CCC2(C)CC(NC12)C=C
InChIKey=NDPFZKAJOVHDHI-UHFFFAOYSA-N
InChI=1S/C11H19N/c1-4-9-7-11(3)6-5-8(2)10(11)12-9/h4,8-10,12H,1,5-7H2,2-3H3
InChI=1/C11H19N/c1-4-9-7-11(3)6-5-8(2)10(11)12-9/h4,8-10,12H,1,5-7H2,2-3H3
CC1CCC2(C)CC(NC12)C=C
C01[X(C11H19N1)]
87
C1
218
CC1CCC2(C)CC(NC12)C=C
CC[C@@H]1N[C@@H]2[C@@](C1)(C)CC[C@@H]2C
CC[C@H]1C[C@]2(C)CC[C@H](C)[C@@H]2N1
InChIKey=LDLXFTFFSLPCMY-NAKRPEOUSA-N
InChI=1S/C11H21N/c1-4-9-7-11(3)6-5-8(2)10(11)12-9/h8-10,12H,4-7H2,1-3H3/t8-,9-,10-,11-/m0/s1
InChI=1/C11H21N/c1-4-9-7-11(3)6-5-8(2)10(11)12-9/h8-10,12H,4-7H2,1-3H3/t8-,9-,10-,11-/m0/s1
4.817837326714D+02
-2.649466010514D+03
763.3022127391
-482.0348203
1-A
2254.1948
46
172
218
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-15.52970 -11.24834 -11.23753 -11.22768 -11.22488 -11.21976 -11.21125 -11.20977 -11.20875 -11.20823 -11.20240 -11.19670 -1.22563 -1.10663 -1.06067 -1.03897 -0.96885 -0.96341 -0.90949 -0.86440 -0.82322 -0.76829 -0.75098 -0.72382 -0.67075 -0.65742 -0.61975 -0.60445 -0.59952 -0.58429 -0.57268 -0.55839 -0.54897 -0.53643 -0.53260 -0.51932 -0.49012 -0.48467 -0.46415 -0.46122 -0.44573 -0.43799 -0.43628 -0.42988 -0.37077 -0.34117
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.17940 0.21791 0.23904 0.25450 0.25870 0.27776 0.28646 0.29468 0.29998 0.30728 0.31773 0.32584 0.33186 0.33520 0.34862 0.35065 0.35891 0.36242 0.37448 0.38139 0.38940 0.39818 0.40975 0.43106 0.44170 0.45874 0.46169 0.48265 0.49864 0.52039 0.53658 0.55064 0.56695 0.69467 0.71764 0.73617 0.74227 0.76247 0.77522 0.78629 0.79167 0.81117 0.82789 0.85701 0.86396 0.87368 0.90344 0.90588 0.91953 0.92251 0.95164 0.95515 0.97006 0.98068 0.99552 1.00502 1.03024 1.04288 1.08031 1.08734 1.10241 1.11097 1.11759 1.14024 1.14382 1.14553 1.15377 1.16208 1.17274 1.17772 1.19238 1.20521 1.20671 1.21247 1.21965 1.22289 1.24026 1.25349 1.25696 1.25991 1.26568 1.27617 1.29357 1.29860 1.32708 1.35721 1.37241 1.41869 1.46365 1.49815 1.53767 1.57920 1.60289 1.63902 1.68528 1.71399 1.75802 1.79164 1.82354 1.85868 1.90791 1.93665 1.95971 1.99783 2.02607 2.05335 2.07123 2.11910 2.12779 2.13627 2.16119 2.16818 2.19956 2.21555 2.21965 2.24623 2.26259 2.28142 2.29386 2.32470 2.33389 2.35744 2.38833 2.39514 2.40829 2.43982 2.47459 2.48094 2.51784 2.53528 2.55008 2.56855 2.57097 2.60132 2.60763 2.62127 2.64848 2.66784 2.72120 2.75409 2.77236 2.78680 2.80260 2.85657 2.89083 2.90679 2.92129 2.94661 2.97990 3.01710 3.04550 3.06754 3.08372 3.11953 3.16646 3.18995 3.21683 3.24417 3.32306 3.33070 4.40919 4.56629 4.61490 4.67345 4.73231 4.74531 4.83999 4.90311 4.93899 5.08454 5.13073 5.29970
14.16532
-0.3765 -0.8378 -0.7054
1.1581
|XX|YY|ZZ|XY|XZ|YZ|
-74.6910 -79.7790 -73.5132 -1.1878 0.6974 -0.5962
|XX|YY|ZZ|XY|XZ|YZ|
1.3034 -3.7846 2.4812 -1.1878 0.6974 -0.5962
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-10.2625 -3.7902 -5.0276 0.9265 5.1180 -0.6568 -6.8602 3.7813 0.3580 -0.7863
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1762.1300 -922.8710 -389.1841 -36.8372 11.2307 1.2689 -6.7754 -1.2619 -3.9774 -474.1421 -360.5828 -213.6058 8.3832 3.2363 -3.3577
0
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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 82 83 84 85 86 87
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
41.2125 81.3814 102.6292 164.9274 206.3148 243.7888 266.0341 284.8827 314.3924 330.0329 352.4808 377.1938 434.9271 458.8905 545.0496 583.6046 600.3406 630.2441 674.5320 750.1984 760.4977 863.2743 899.2391 938.3346 957.3334 993.0945 1018.8570 1028.3273 1040.9907 1055.7329 1070.2415 1082.8404 1098.2265 1120.9223 1138.2004 1144.8565 1179.3679 1196.1893 1239.1940 1248.6035 1280.5346 1289.1556 1323.5122 1339.2431 1374.8580 1394.5503 1407.4972 1430.2570 1442.3868 1451.3577 1464.6889 1476.9546 1490.2962 1513.5843 1518.3949 1538.0867 1561.6104 1564.6297 1588.6803 1621.1329 1637.0318 1641.2460 1642.4115 1644.4978 1647.8252 1652.2733 1660.7931 1880.5478 3158.7515 3187.9488 3189.2211 3193.9836 3196.8708 3200.0928 3209.7462 3221.9090 3238.8804 3243.7677 3252.0695 3254.3800 3259.2809 3263.1888 3286.9703 3302.9714 3332.7879 3407.7861 3812.1118
3.0170 2.7866 2.6289 2.2237 2.3574 1.0704 1.9328 1.3651 1.7904 2.4340 2.3009 2.0432 2.4483 2.5320 2.8517 3.2856 2.0959 2.5804 2.5777 1.7566 2.0307 1.8045 3.3867 2.2740 2.2824 2.0546 1.5226 1.8014 1.6636 1.4863 2.2215 1.3256 1.8133 1.5230 1.7132 1.1992 2.2574 1.7312 1.8580 1.9098 2.4097 2.3044 2.0518 1.5312 1.6706 1.5903 1.4354 1.3955 1.3284 1.3300 1.2769 1.4516 1.4969 1.4623 1.3979 1.5121 1.3675 1.2776 1.2002 1.2877 1.0943 1.0611 1.0768 1.0547 1.0796 1.0614 1.1021 4.3182 1.0829 1.0736 1.0623 1.0527 1.0643 1.0641 1.0612 1.0666 1.1015 1.1013 1.1017 1.1021 1.1015 1.1049 1.0998 1.0835 1.0700 1.1168 1.0769
0.0030 0.0109 0.0163 0.0356 0.0591 0.0375 0.0806 0.0653 0.1043 0.1562 0.1684 0.1713 0.2729 0.3141 0.4991 0.6593 0.4450 0.6039 0.6910 0.5825 0.6920 0.7923 1.6135 1.1796 1.2324 1.1939 0.9312 1.1223 1.0622 0.9760 1.4992 0.9158 1.2886 1.1275 1.3077 0.9261 1.8500 1.4595 1.6810 1.7542 2.3280 2.2564 2.1176 1.6181 1.8605 1.8222 1.6754 1.6819 1.6283 1.6506 1.6140 1.8657 1.9588 1.9738 1.8988 2.1076 1.9649 1.8427 1.7847 1.9939 1.7278 1.6840 1.7113 1.6805 1.7272 1.7072 1.7910 8.9975 6.3659 6.4285 6.3660 6.3276 6.4085 6.4201 6.4415 6.5234 6.8083 6.8275 6.8647 6.8773 6.8943 6.9319 7.0008 6.9644 7.0024 7.6410 9.2208
1.2446 0.2066 0.3583 0.0794 1.4468 0.1735 0.4130 0.4131 0.0895 0.2277 2.6072 2.6791 1.1053 4.4259 2.0817 12.7983 17.6157 16.1160 3.3569 4.2222 19.8819 0.8970 9.7595 0.4233 1.8601 4.9161 0.9864 0.1708 0.2638 1.2111 5.3594 47.1273 4.3201 5.2425 5.4342 9.6820 2.9458 12.1224 4.9718 3.7904 29.6229 15.6815 0.8936 0.3418 1.5712 0.8104 1.5140 0.5845 2.9001 1.8245 2.6609 6.2524 1.5362 4.0872 22.0228 7.2467 2.5134 2.2797 3.2520 30.9801 1.9767 0.4676 5.2246 4.0080 3.6876 3.0565 1.7771 3.9219 24.7480 20.4933 16.5170 30.4817 39.6370 105.7147 64.0933 24.4618 10.7899 60.3401 4.0734 46.6748 72.7704 96.4570 44.3109 29.9493 9.8029 23.4300 4.6432
1.2709 7.1677 1.1397 0.3311 1.6056 0.1968 1.1314 0.2328 1.8189 0.4770 4.0457 0.9146 1.9908 5.1745 3.8658 3.2117 2.0966 5.4991 0.3175 5.8788 5.0646 7.5564 14.9005 4.5074 1.5023 3.4697 3.1839 8.6073 3.7996 1.1865 6.2401 1.7789 3.7159 3.8351 5.3678 2.8848 4.2329 2.3944 6.4263 4.6250 4.1832 3.1388 4.1086 10.8744 2.4804 3.6623 4.0202 1.9173 21.4045 3.1489 11.6257 8.9236 9.6451 1.5016 3.8461 1.8904 1.1604 1.7548 11.7632 4.9177 12.0689 14.4799 11.1384 19.6734 16.5488 7.5452 6.7528 56.4167 54.5683 38.0570 20.6286 17.4246 115.8712 117.2902 38.2005 184.7959 38.3544 97.3622 61.7137 71.8785 90.6942 69.4571 40.1567 34.0097 122.8571 88.6614 63.1003
0.7268 0.7493 0.7484 0.6654 0.7487 0.5516 0.7209 0.3285 0.5856 0.4502 0.4083 0.4168 0.3884 0.1262 0.3571 0.1897 0.4272 0.5706 0.6709 0.6428 0.1486 0.0749 0.1137 0.6114 0.3494 0.2754 0.7474 0.7359 0.7499 0.3545 0.5931 0.7474 0.7438 0.6604 0.7338 0.7398 0.6915 0.6290 0.6765 0.7366 0.7496 0.4904 0.7450 0.7475 0.7356 0.5382 0.7079 0.4283 0.4349 0.5728 0.4070 0.7080 0.5397 0.7149 0.6769 0.7320 0.7234 0.5769 0.3653 0.4986 0.7497 0.6840 0.7322 0.7489 0.7428 0.7382 0.7121 0.2260 0.6509 0.3387 0.7065 0.4068 0.0809 0.0396 0.3082 0.0527 0.3893 0.6947 0.4458 0.5666 0.6037 0.7424 0.7498 0.6073 0.1228 0.6250 0.2686
0.8418 0.8567 0.8561 0.7991 0.8563 0.7110 0.8378 0.4946 0.7387 0.6209 0.5799 0.5884 0.5595 0.2241 0.5263 0.3189 0.5987 0.7266 0.8030 0.7826 0.2587 0.1394 0.2042 0.7588 0.5178 0.4319 0.8554 0.8479 0.8571 0.5234 0.7446 0.8555 0.8531 0.7955 0.8465 0.8505 0.8176 0.7722 0.8070 0.8483 0.8569 0.6581 0.8539 0.8555 0.8477 0.6998 0.8290 0.5998 0.6062 0.7283 0.5786 0.8290 0.7011 0.8338 0.8073 0.8453 0.8395 0.7317 0.5351 0.6654 0.8570 0.8123 0.8454 0.8564 0.8524 0.8494 0.8319 0.3687 0.7885 0.5061 0.8280 0.5783 0.1497 0.0762 0.4712 0.1001 0.5604 0.8198 0.6166 0.7233 0.7529 0.8522 0.8570 0.7557 0.2188 0.7692 0.4235
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
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 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 1.00783 1.00783
1326.54329 2525.54993 3135.98447
0.99998 0.00523 -0.00267 -0.00520 0.99995 0.00910 0.00272 -0.00909 0.99996
1
0.06529 0.03430 0.02762
1.36048 0.71459 0.57549
59.30 117.09 147.66 237.29 296.84 350.76 382.76 409.88 452.34 474.84 507.14 542.70 625.76 660.24 784.20 839.68 863.76 906.78 970.50 1079.37 1094.19 1242.06 1293.80 1350.05 1377.39 1428.84 1465.91 1479.53 1497.75 1518.96 1539.84 1557.97 1580.10 1612.76 1637.62 1647.19 1696.85 1721.05 1782.92 1796.46 1842.40 1854.81 1904.24 1926.87 1978.11 2006.45 2025.07 2057.82 2075.27 2088.18 2107.36 2125.01 2144.20 2177.71 2184.63 2212.96 2246.81 2251.15 2285.76 2332.45 2355.32 2361.39 2363.06 2366.07 2370.85 2377.25 2389.51 2705.69 4544.74 4586.75 4588.58 4595.43 4599.58 4604.22 4618.11 4635.61 4660.03 4667.06 4679.00 4682.33 4689.38 4695.00 4729.22 4752.24 4795.14 4903.04 5484.78
0.303470
0.314938
0.315882
0.266072
-481.731350
-481.719882
-481.718938
-481.768748
1.670636D-04
MUNgauss
RevisionA2.1
retrievium
13-Jun-2022
GDB_13 Smiles: CC1CCC2(C)CC(NC12)C=C
RHF
6-31G(d)
(6D,10F)
C1
165.151750
|X|Y|Z|
25.492476 36.237392 17.063995
25.073592
8
|36.858105|
|12.501285|36.858105|
|7.388737|12.435749|36.858105|
|4.975574|7.858127|12.371194|36.858105|
|4.939480|7.769513|7.648848|12.193441|36.858105|
|3.996234|5.716906|5.290878|7.475867|12.447766|36.858105|
|3.953055|5.229695|5.387116|7.364088|12.421143|7.504734|36.858105|
|4.430624|5.390569|5.493948|6.078702|7.865610|5.051747|12.418932|36.858105|
|6.371266|7.651947|6.433964|6.029328|7.927099|5.140534|8.024622|12.994279|53.358707|
|7.369067|12.410975|7.978239|7.751684|12.268531|7.406838|7.887771|7.871879|17.696381|36.858105|
|3.517516|3.912644|3.856570|4.128666|5.080947|3.897198|7.499849|12.669150|10.519021|5.240115|36.858105|
|3.022759|3.239399|3.311522|3.466714|3.910870|3.132865|5.279601|7.603637|7.373741|3.966550|14.453535|36.858105|
|17.531881|8.803292|6.684340|4.466050|4.139298|3.504861|3.354685|3.656237|6.495209|5.416679|2.981412|2.642665|0.500000|
|17.518686|8.782670|5.419881|4.159407|4.430572|3.812157|3.634126|3.995439|7.768325|6.639827|3.328772|2.847389|0.301932|0.500000|
|17.583294|8.820738|6.705495|4.642192|4.612795|3.609844|3.980280|4.833601|9.669583|6.700650|3.880168|3.380009|0.300858|0.301039|0.500000|
|8.920137|17.464429|8.905792|6.975773|6.936148|6.117665|4.571354|4.352082|7.634716|8.949151|3.333827|2.799478|0.213227|0.213762|0.173854|0.500000|
|6.420646|8.681682|17.547051|8.667589|5.603054|4.459409|4.200119|4.203205|6.455428|5.666501|3.173645|2.818644|0.187038|0.134551|0.157483|0.216431|0.500000|
|6.971435|8.861995|17.550380|8.758061|6.331701|4.372597|5.234308|6.044669|9.399046|6.911580|4.213058|3.705101|0.173660|0.141164|0.206386|0.174691|0.302545|0.500000|
|4.334996|6.455652|8.791613|17.545537|8.730879|7.593627|5.670359|4.589358|6.271461|5.980788|3.399796|2.924345|0.113297|0.103975|0.108864|0.185056|0.222395|0.175376|0.500000|
|4.133847|5.709058|8.693747|17.554304|8.619303|5.848755|7.277919|6.163312|7.324744|5.897896|4.253273|3.695096|0.105211|0.097345|0.113025|0.139938|0.191997|0.221494|0.304342|0.500000|
|3.347365|4.536086|4.595638|6.775087|8.786130|17.530415|6.720694|4.469624|5.763215|5.421806|3.572347|2.964258|0.084098|0.087998|0.085848|0.132934|0.112167|0.108490|0.207711|0.162604|0.500000|
|3.686167|4.900234|4.300601|5.437513|8.757768|17.539303|6.902272|4.816634|6.726184|6.698371|3.963720|3.141086|0.088939|0.101795|0.093726|0.143355|0.102066|0.103753|0.147631|0.127044|0.301392|0.500000|
|4.205168|6.068234|5.360796|6.849950|8.752448|17.539540|5.463026|4.194114|6.180586|6.725255|3.312432|2.738691|0.104849|0.112430|0.101117|0.205140|0.131932|0.117986|0.215542|0.143574|0.302120|0.301320|0.500000|
|3.543508|4.473345|4.291545|5.437927|8.838262|7.273038|17.507144|8.839929|9.145347|6.724512|7.265817|5.027829|0.083827|0.094419|0.098213|0.113417|0.097222|0.114786|0.127862|0.145142|0.180304|0.220550|0.145306|0.500000|
|3.370357|4.320357|4.803060|6.866251|8.646205|6.338778|17.557284|8.677178|7.834430|5.642210|6.305464|5.005647|0.082402|0.085593|0.094585|0.108075|0.108937|0.131501|0.154577|0.218788|0.182145|0.157272|0.132898|0.302027|0.500000|
|4.282724|5.100149|5.864259|6.295383|6.632426|4.393220|8.838326|17.526911|12.414294|6.335148|9.022692|7.328339|0.101518|0.103414|0.132979|0.113680|0.125467|0.197203|0.129543|0.196307|0.112593|0.111880|0.104997|0.175152|0.220116|0.500000|
|5.775225|6.099693|4.937022|4.630606|5.988329|4.447603|6.314733|9.229025|25.994137|9.223079|7.714730|5.412470|0.121278|0.157469|0.181187|0.133863|0.108460|0.145095|0.104894|0.116986|0.102885|0.125971|0.111138|0.166930|0.132098|0.187464|0.500000|
|6.435418|8.736773|5.682405|5.660111|8.645436|7.212207|6.404227|6.106454|12.288697|17.507574|4.704422|3.590137|0.134920|0.186685|0.157735|0.220215|0.125231|0.139297|0.135376|0.126057|0.143047|0.208659|0.188912|0.176006|0.132068|0.135537|0.235840|0.500000|
|3.328479|3.669572|3.449632|3.702401|4.756166|3.895335|6.692808|8.667972|9.234815|5.015527|17.624872|9.183495|0.078232|0.090639|0.099542|0.089289|0.080095|0.100789|0.087337|0.102485|0.098099|0.115806|0.091824|0.211450|0.152637|0.172998|0.210628|0.135053|0.500000|
|2.993761|3.194528|3.409428|3.523742|3.743472|2.968284|4.854706|6.884997|6.794157|3.737021|9.092989|17.695792|0.073877|0.076677|0.093953|0.076264|0.081303|0.109250|0.082215|0.107691|0.078977|0.080513|0.072982|0.121498|0.133917|0.219617|0.131747|0.091644|0.173706|0.500000|
|2.650038|2.786045|2.801588|2.918140|3.283229|2.755446|4.250754|5.464471|5.890660|3.346163|9.097445|17.711954|0.065137|0.070700|0.081459|0.068315|0.067706|0.085438|0.070259|0.085381|0.072993|0.078089|0.067672|0.118408|0.113457|0.144080|0.125226|0.087139|0.219214|0.289111|0.500000|
481.783813
-2649.465739
993.023126
-70.678289
-1245.337089
763.302268
-482.034821
2.000521
4040000000000002
41799A8D3FFFFFFB
4111CFB02C8590AF
40D8168000000000
4020000000000001
41372E9A00000000