Version2.5
2022-07-29T02:41:35Z
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: CC1CC(=C)C2C3CC3CNC12
RHF
6-31G(d)
(6D,7F)
CC1CC(=C)C2C3CC3CNC12
C1[X(C11H17N)]
81
C1
214
CC1CC(=C)C2C3CC3CNC12
CC1CC(=C)C2C1NCC1C2C1
CC1CC(=C)C2C3CC3CNC12
InChIKey=QGDBPVYEPBXRIB-UHFFFAOYSA-N
InChI=1S/C11H17N/c1-6-3-7(2)11-10(6)9-4-8(9)5-12-11/h7-12H,1,3-5H2,2H3
InChI=1/C11H17N/c1-6-3-7(2)11-10(6)9-4-8(9)5-12-11/h7-12H,1,3-5H2,2H3
CC1CC(=C)C2C3CC3CNC12
C01[X(C11H17N1)]
81
C1
214
CC1CC(=C)C2C3CC3CNC12
C[C@H]1C[C@@H]([C@H]2[C@H]1NC[C@H]1[C@@H]2C1)C
C[C@H]1C[C@H](C)[C@@H]2[C@H]3C[C@H]3CN[C@@H]12
InChIKey=LMHBCCCEVRYLNH-OKDNFBLISA-N
InChI=1S/C11H19N/c1-6-3-7(2)11-10(6)9-4-8(9)5-12-11/h6-12H,3-5H2,1-2H3/t6-,7-,8-,9-,10+,11-/m0/s1
InChI=1/C11H19N/c1-6-3-7(2)11-10(6)9-4-8(9)5-12-11/h6-12H,3-5H2,1-2H3/t6-,7-,8-,9-,10+,11-/m0/s1
4.805644787995D+02
-2.612624174039D+03
746.2249592948
-480.8311136
1-A
2013.5115
45
169
214
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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14.18981
0.0343 -0.7093 -1.0762
1.2894
|XX|YY|ZZ|XY|XZ|YZ|
-72.2314 -72.8072 -75.9401 1.4286 -0.5521 2.1268
|XX|YY|ZZ|XY|XZ|YZ|
1.4281 0.8524 -2.2805 1.4286 -0.5521 2.1268
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
1.9707 -10.5721 0.2895 5.9975 1.0346 -4.8271 2.0697 -4.5313 -7.0772 2.3278
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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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|
51.9158 102.5329 159.9666 224.2743 238.8795 277.2560 298.8715 348.7698 390.0801 423.9588 472.6081 485.9415 509.7347 587.5524 610.2613 689.6773 724.2757 768.1402 809.2640 873.6852 902.5964 912.2373 939.8524 970.0240 1000.7544 1010.0688 1017.5888 1041.7018 1062.0482 1080.9003 1116.5865 1148.4430 1174.5104 1190.3415 1206.1593 1208.3727 1228.0354 1244.6030 1258.1356 1262.7451 1290.6852 1331.5305 1345.3831 1353.5845 1363.5768 1400.7743 1417.3246 1442.4047 1455.9288 1484.2075 1511.4231 1529.0027 1543.6929 1566.5206 1572.7831 1580.8872 1588.2794 1628.0506 1633.3888 1642.0028 1647.2216 1651.7240 1664.0109 1892.5550 3081.6162 3126.1644 3198.1273 3201.0312 3208.8892 3221.2150 3232.0606 3249.8042 3265.2436 3282.3294 3301.6627 3317.6442 3323.2240 3341.3649 3382.8310 3396.4769 3753.7276
2.6721 2.6099 3.1396 2.2861 1.2452 2.6399 2.6799 2.1801 2.3353 3.1725 3.3516 2.4025 3.9582 3.0977 3.0613 3.3280 2.0597 1.2680 2.4925 2.2871 1.6670 1.5768 2.2382 2.0095 1.5809 1.7287 2.2658 1.4284 2.4789 1.7910 1.9070 2.2789 1.6142 1.4365 1.5638 1.7813 1.4492 1.9862 1.6105 1.6630 1.9026 1.5468 1.3539 1.7755 1.6543 1.2409 1.4695 1.4065 1.4394 1.3768 1.6301 1.3185 1.5488 1.5428 1.4694 1.3744 1.2061 1.1060 1.2827 1.0736 1.0891 1.4711 1.1069 5.7721 1.0822 1.0746 1.0739 1.0819 1.0494 1.0650 1.0896 1.1055 1.1001 1.1024 1.0560 1.0890 1.0637 1.0914 1.1170 1.1157 1.0754
0.0042 0.0162 0.0473 0.0677 0.0419 0.1196 0.1410 0.1562 0.2094 0.3360 0.4411 0.3343 0.6060 0.6301 0.6717 0.9327 0.6366 0.4408 0.9618 1.0286 0.8001 0.7731 1.1648 1.1140 0.9329 1.0392 1.3824 0.9132 1.6474 1.2329 1.4008 1.7709 1.3119 1.1992 1.3404 1.5325 1.2877 1.8128 1.5020 1.5623 1.8674 1.6158 1.4438 1.9166 1.8123 1.4346 1.7392 1.7241 1.7977 1.7869 2.1940 1.8161 2.1745 2.2306 2.1415 2.0238 1.7926 1.7272 2.0163 1.7055 1.7411 2.3647 1.8059 12.1810 6.0550 6.1878 6.4715 6.5316 6.3666 6.5109 6.7060 6.8790 6.9104 6.9975 6.7826 7.0621 6.9214 7.1791 7.5310 7.5833 8.9275
0.0930 0.0765 0.7724 1.2360 0.1677 1.5573 1.3105 1.0880 0.4501 1.4562 3.1627 0.8433 3.5211 14.2782 5.4460 5.8458 14.6582 2.6440 6.1675 17.1822 5.2418 12.3152 7.7525 18.8756 18.2468 2.2874 8.6662 32.6144 4.5039 4.1848 3.6789 5.9788 7.9109 1.9652 1.2573 2.0988 1.8172 6.5887 0.4214 2.4379 10.2587 5.1272 0.2995 0.9489 8.5016 3.0976 8.8612 3.7712 2.5727 21.7949 7.9026 14.7558 1.0273 1.4785 12.3962 8.3137 4.1384 1.0738 9.9766 6.3699 4.3012 7.0673 2.1438 22.7095 47.9177 110.6823 2.7877 35.2595 38.4643 59.7430 67.7362 32.5343 48.5275 51.0720 25.1318 24.9668 13.6583 18.2165 23.6228 24.3233 0.4413
3.2210 0.3286 0.5251 1.9912 0.4170 1.5478 1.7383 0.3810 1.0062 2.5757 5.4533 1.2001 4.3628 4.6961 6.8125 4.2829 6.6087 5.6448 11.2952 6.9698 3.9890 5.5391 7.4694 8.6376 1.8150 3.0633 2.1156 3.4531 9.7142 2.3539 5.8012 9.7880 2.2179 2.2226 1.0636 2.6851 2.1242 2.9782 3.9992 2.5540 5.4992 10.3989 10.9414 1.9785 0.8299 9.9805 2.1663 1.9914 5.5717 5.2311 2.2664 2.1316 8.3733 2.6925 3.8997 2.8806 28.6264 8.3586 9.2276 11.9749 13.5067 2.6931 13.2399 37.3425 40.7296 101.5954 14.3547 57.1412 62.2258 198.8325 135.9731 72.7241 76.9203 35.3246 81.8115 108.6593 89.3942 94.7646 63.3110 74.3258 100.2691
0.7499 0.7426 0.7478 0.7321 0.7013 0.6719 0.4538 0.5365 0.1101 0.2758 0.7245 0.6957 0.2241 0.6096 0.1888 0.5571 0.0675 0.5811 0.3740 0.1605 0.2141 0.6088 0.6649 0.5030 0.7460 0.2975 0.6374 0.7485 0.4408 0.5233 0.7500 0.5092 0.7493 0.7153 0.6537 0.7473 0.6358 0.4182 0.6285 0.7500 0.7003 0.1921 0.6676 0.5727 0.7425 0.6857 0.6872 0.4342 0.7356 0.7129 0.4288 0.4794 0.4561 0.5698 0.4603 0.6331 0.5172 0.6410 0.6709 0.7281 0.7092 0.7494 0.6447 0.2933 0.3544 0.2549 0.6873 0.7230 0.0535 0.0403 0.3547 0.7487 0.7500 0.7059 0.1870 0.2579 0.1985 0.1355 0.5793 0.7485 0.2925
0.8571 0.8523 0.8557 0.8453 0.8244 0.8038 0.6243 0.6983 0.1983 0.4324 0.8403 0.8205 0.3662 0.7574 0.3177 0.7156 0.1264 0.7350 0.5444 0.2767 0.3527 0.7569 0.7988 0.6694 0.8545 0.4586 0.7785 0.8562 0.6119 0.6871 0.8571 0.6748 0.8567 0.8340 0.7906 0.8554 0.7774 0.5898 0.7719 0.8571 0.8237 0.3224 0.8007 0.7283 0.8522 0.8136 0.8146 0.6055 0.8476 0.8324 0.6002 0.6481 0.6265 0.7259 0.6305 0.7754 0.6817 0.7812 0.8031 0.8427 0.8299 0.8568 0.7840 0.4536 0.5233 0.4063 0.8147 0.8392 0.1016 0.0774 0.5237 0.8563 0.8571 0.8276 0.3150 0.4100 0.3313 0.2386 0.7336 0.8561 0.4526
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 6 6 7 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 12.00000 12.00000 14.00307 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
1326.52799 2022.29631 2897.55315
0.99976 0.02137 -0.00433 -0.02139 0.99975 -0.00570 0.00421 0.00579 0.99997
1
0.06529 0.04283 0.02989
1.36050 0.89242 0.62285
74.70 147.52 230.16 322.68 343.69 398.91 430.01 501.80 561.24 609.98 679.98 699.16 733.39 845.36 878.03 992.29 1042.07 1105.18 1164.35 1257.04 1298.63 1312.51 1352.24 1395.65 1439.86 1453.26 1464.08 1498.78 1528.05 1555.17 1606.52 1652.35 1689.86 1712.64 1735.39 1738.58 1766.87 1790.71 1810.18 1816.81 1857.01 1915.78 1935.71 1947.51 1961.88 2015.40 2039.21 2075.30 2094.76 2135.44 2174.60 2199.89 2221.03 2253.87 2262.88 2274.54 2285.18 2342.40 2350.08 2362.48 2369.98 2376.46 2394.14 2722.96 4433.76 4497.85 4601.39 4605.57 4616.88 4634.61 4650.21 4675.74 4697.96 4722.54 4750.36 4773.35 4781.38 4807.48 4867.14 4886.77 5400.78
0.281225
0.291251
0.292195
0.245673
-480.549888
-480.539863
-480.538918
-480.585441
1.560389D-04
MUNgauss
RevisionA2.1
retrievium
29-Jul-2022
GDB_13 Smiles: CC1CC(=C)C2C3CC3CNC12
RHF
6-31G(d)
(6D,10F)
C1
163.136100
|X|Y|Z|
33.131087 26.562824 14.500240
23.368367
10
|36.858105|
|12.441333|36.858105|
|7.404129|12.250729|36.858105|
|5.581893|7.705947|12.440779|36.858105|
|4.100596|5.082839|7.519679|14.456949|36.858105|
|6.034393|7.904967|7.802345|12.602559|7.490422|36.858105|
|4.179057|5.015815|4.955130|7.209044|6.024332|12.521494|36.858105|
|3.731586|4.045071|3.786237|4.851476|4.264216|7.353248|12.689982|36.858105|
|3.780190|4.411177|3.965886|4.892746|4.163547|7.393281|12.623025|12.745903|36.858105|
|4.279595|4.995114|4.014309|4.427512|3.603693|6.425357|7.234790|7.192635|12.518710|36.858105|
|6.310874|7.418519|5.082996|5.206380|3.922296|7.871807|6.613965|6.073063|7.674391|13.047241|53.358707|
|7.375444|12.407038|7.974865|8.083743|5.299765|12.502909|7.576081|5.594260|6.786792|7.988637|17.922258|36.858105|
|17.537547|8.825934|6.694371|4.787662|3.734334|4.703542|3.452365|3.102108|3.130793|3.468065|6.391439|5.429753|0.500000|
|17.566721|8.753924|5.414820|4.471171|3.437173|5.158211|3.879550|3.642458|3.748807|4.503545|9.323630|6.645818|0.301642|0.500000|
|17.569700|8.711615|6.759116|5.846173|4.345509|6.529645|4.465497|4.089226|3.881107|4.162113|7.988264|6.644149|0.302171|0.302551|0.500000|
|8.944568|17.530230|8.735033|5.741074|4.219066|5.694993|4.137718|3.436225|3.868153|4.544898|8.616032|8.801892|0.216634|0.212517|0.173334|0.500000|
|5.587299|8.698181|17.550646|8.832038|6.728126|5.942539|4.301267|3.313117|3.584426|3.645791|5.952142|6.451632|0.149838|0.123848|0.138053|0.226432|0.500000|
|7.280589|8.661305|17.550061|8.755739|6.556145|6.016303|4.125143|3.346683|3.358090|3.380240|5.731456|5.794220|0.207716|0.143690|0.195435|0.189080|0.303602|0.500000|
|3.711421|4.492739|6.832172|9.099518|17.689242|5.420636|4.509238|3.436009|3.397894|3.052377|4.525897|4.351002|0.098221|0.086574|0.106995|0.108504|0.188144|0.180953|0.500000|
|3.527531|4.181235|5.416614|9.083078|17.709612|6.728270|6.495624|4.627898|4.338010|3.541594|4.991302|4.640768|0.088726|0.085070|0.105483|0.098471|0.137431|0.135251|0.289340|0.500000|
|6.773170|7.217002|6.764070|9.067122|6.201196|17.523943|8.951072|7.237242|6.192758|5.642113|9.900213|9.036356|0.142200|0.159201|0.236031|0.143363|0.139760|0.163961|0.132489|0.159100|0.500000|
|3.542080|4.255596|4.540077|6.782591|6.630677|8.565995|17.704795|8.617145|8.614797|5.448937|6.704732|5.775187|0.084536|0.090573|0.104104|0.100984|0.114546|0.106642|0.136279|0.223541|0.180865|0.500000|
|3.105737|3.319447|3.213181|4.065224|3.818815|5.435805|8.546013|17.696494|8.606832|5.404619|6.191877|4.293225|0.073986|0.084278|0.094213|0.080373|0.079978|0.080679|0.087474|0.119649|0.149600|0.210711|0.500000|
|4.115305|4.178882|3.770604|4.605499|3.937218|6.970204|8.619639|17.695045|8.606068|6.701323|8.745524|5.533046|0.093424|0.113670|0.129833|0.097250|0.089613|0.094818|0.089821|0.114432|0.223943|0.171614|0.292498|0.500000|
|3.148461|3.659131|3.404868|4.125852|3.724448|5.487894|8.638971|8.714488|17.680239|8.755136|7.626535|5.178157|0.074756|0.086902|0.088752|0.092572|0.088644|0.081167|0.086596|0.110229|0.129760|0.214840|0.214940|0.172102|0.500000|
|3.827594|4.649926|3.815876|4.085316|3.403853|5.370517|5.924185|5.422615|8.983066|17.425967|12.269448|6.978293|0.089049|0.110973|0.100176|0.124990|0.100708|0.088511|0.081768|0.092260|0.126816|0.136731|0.123272|0.136528|0.225008|0.500000|
|3.799434|4.113456|3.349140|3.614617|3.042860|4.945939|5.548096|6.386811|8.857192|17.549680|12.470765|5.745182|0.087252|0.115134|0.103973|0.106169|0.084961|0.081263|0.073067|0.084034|0.130724|0.122586|0.142118|0.177708|0.200527|0.301803|0.500000|
|6.205974|6.962090|4.598393|4.362394|3.390573|5.774244|4.940769|4.654159|5.707981|9.423351|25.887787|9.351285|0.132383|0.206354|0.148916|0.186002|0.113921|0.108356|0.082599|0.087346|0.152547|0.110064|0.103256|0.137064|0.127741|0.225577|0.222109|0.500000|
|5.485622|8.967531|7.162634|7.306386|5.213849|8.965933|6.957164|4.953224|6.565101|7.529585|12.343803|17.367907|0.124076|0.140796|0.136288|0.225063|0.187407|0.142589|0.121518|0.127492|0.176176|0.162023|0.110585|0.127749|0.150796|0.217545|0.148081|0.210921|0.500000|
480.564374
-2612.623878
974.981935
-69.978561
-1227.056129
746.225013
-480.831116
2.000555
406BFFFFFFFFFFF8
41855F72DFFFFFFA
411E659DB05B05A8
410C6297FFFFFFFE
C000000000000000
418816EA20000001