Version2.5
2022-09-30T01:30:53Z
10.1021/ja902302h
Gaussian16
RevisionB.01
SBUNGAY
08-Sep-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1CC2CC(=C)C(=C)C2(N)C1
RHF
6-31G(d)
(6D,7F)
CC1CC2CC(=C)C(=C)C2(N)C1
C1[X(C11H17N)]
81
C1
214
CC1CC2CC(=C)C(=C)C2(N)C1
CC1CC2C(C1)(N)C(=C)C(=C)C2
CC1CC2CC(=C)C(=C)C2(N)C1
InChIKey=DOGWJTAZHVTITG-UHFFFAOYSA-N
InChI=1S/C11H17N/c1-7-4-10-5-8(2)9(3)11(10,12)6-7/h7,10H,2-6,12H2,1H3
InChI=1/C11H17N/c1-7-4-10-5-8(2)9(3)11(10,12)6-7/h7,10H,2-6,12H2,1H3
CC1CC2CC(=C)C(=C)C2(N)C1
C01[X(C11H17N1)]
81
C1
214
CC1CC2CC(=C)C(=C)C2(N)C1
C[C@H]1C[C@H]2[C@](C1)(N)[C@@H]([C@H](C2)C)C
C[C@H]1C[C@@H]2C[C@H](C)[C@@H](C)[C@]2(N)C1
InChIKey=RNAJGLWKRAGDAN-FBDQPXRJSA-N
InChI=1S/C11H21N/c1-7-4-10-5-8(2)9(3)11(10,12)6-7/h7-10H,4-6,12H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1
InChI=1/C11H21N/c1-7-4-10-5-8(2)9(3)11(10,12)6-7/h7-10H,4-6,12H2,1-3H3/t7-,8-,9+,10+,11+/m0/s1
4.805783861488D+02
-2.607789999937D+03
743.7477163246
-480.8552372
1-A
1973.7953
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|
-15.53575 -11.25508 -11.23347 -11.22985 -11.21956 -11.21845 -11.21695 -11.21628 -11.21481 -11.20923 -11.20766 -11.20622 -1.20573 -1.12323 -1.08910 -1.02596 -0.99752 -0.95004 -0.92490 -0.86050 -0.83132 -0.76016 -0.73776 -0.69321 -0.66140 -0.64630 -0.63280 -0.62716 -0.61178 -0.58517 -0.57443 -0.56438 -0.54784 -0.53676 -0.51279 -0.50057 -0.48604 -0.45966 -0.45907 -0.45149 -0.44235 -0.43975 -0.40303 -0.37445 -0.31718
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.12417 0.21798 0.23850 0.24554 0.26067 0.26684 0.27947 0.28968 0.29940 0.31059 0.31782 0.32350 0.33228 0.33926 0.34333 0.35501 0.35711 0.36374 0.37741 0.39135 0.40689 0.42869 0.43965 0.44354 0.45096 0.47906 0.50205 0.51192 0.51911 0.54317 0.58170 0.64068 0.70433 0.71710 0.73545 0.75143 0.76586 0.77979 0.78343 0.80098 0.81583 0.84142 0.85344 0.86312 0.88966 0.89975 0.90789 0.92390 0.93577 0.96421 0.97067 0.97547 0.99558 0.99901 1.00944 1.02012 1.05423 1.07113 1.08871 1.10645 1.12019 1.13782 1.14422 1.15386 1.16972 1.18111 1.18680 1.19083 1.19369 1.19914 1.21872 1.21920 1.22576 1.23986 1.24281 1.24865 1.25194 1.25722 1.28540 1.29066 1.29901 1.31693 1.33160 1.37681 1.42448 1.43953 1.46956 1.50949 1.52741 1.54335 1.63171 1.67227 1.73556 1.74546 1.76281 1.84143 1.86590 1.89219 1.91943 1.92708 1.97372 2.01722 2.03503 2.05067 2.06436 2.10745 2.11329 2.12940 2.15720 2.17497 2.19599 2.20608 2.21877 2.27160 2.29731 2.31062 2.32463 2.33077 2.35732 2.37911 2.39499 2.41031 2.43690 2.44432 2.48300 2.49818 2.51943 2.54619 2.58202 2.59098 2.60504 2.61583 2.63412 2.68621 2.69095 2.71566 2.72753 2.76589 2.79451 2.81999 2.85213 2.86382 2.89455 2.90817 2.92204 2.95938 2.97989 3.04767 3.06523 3.09670 3.11184 3.14631 3.22162 3.24717 3.27013 3.43302 3.55108 4.28067 4.56437 4.59358 4.59787 4.67893 4.75069 4.78969 4.84756 4.97429 5.08697 5.12024 5.29014
12.00965
-0.7231 -0.1258 -0.4943
0.8849
|XX|YY|ZZ|XY|XZ|YZ|
-75.3958 -72.8853 -75.2058 -1.6521 -0.5707 -3.5354
|XX|YY|ZZ|XY|XZ|YZ|
-0.9002 1.6104 -0.7102 -1.6521 -0.5707 -3.5354
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
2.3920 7.3626 0.1540 -10.1203 2.5303 0.3972 -8.0268 -1.4540 -7.0482 -4.1067
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1449.1023 -707.4874 -555.1029 3.0541 17.9702 -11.9691 -21.8384 0.3772 -3.9205 -350.1326 -306.1709 -229.7627 9.0373 -9.3172 -7.4126
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|
35.8309 89.9459 114.6910 227.1280 237.8624 259.1347 295.5286 325.3489 330.7617 347.6987 386.9280 418.8716 459.8981 520.5386 549.3948 561.6992 641.3796 698.5156 746.7052 757.6175 788.5193 849.0901 875.0555 910.1353 923.8093 964.4015 990.5391 1011.1981 1025.1141 1036.3533 1047.8763 1053.9467 1081.6327 1101.9126 1109.4759 1143.0307 1183.2414 1225.6390 1235.8109 1271.7164 1276.8235 1301.8998 1335.0522 1379.3340 1403.2052 1410.6361 1423.5868 1447.6197 1452.7821 1486.5293 1495.8015 1502.9141 1542.4276 1566.2786 1574.3786 1596.0650 1632.5238 1639.2593 1642.6154 1643.4137 1653.3379 1838.6106 1866.2321 1879.7759 3182.3659 3191.2959 3197.8703 3202.6119 3209.5280 3241.4393 3248.3569 3254.3779 3258.9178 3263.2848 3269.6877 3326.6347 3331.5056 3401.6112 3407.7805 3712.6347 3792.9623
3.0118 2.9625 2.7453 1.8457 1.6268 1.0668 2.3459 2.4605 2.4388 2.4439 2.8535 2.8446 1.7555 2.9140 2.5728 2.8573 3.9214 2.1350 2.7665 2.6049 1.4250 1.5268 2.0114 2.1920 2.6090 1.6471 1.7505 1.5347 1.6086 1.6169 1.3675 1.4043 1.7276 1.7380 1.9504 1.8697 2.1314 1.8388 1.5646 1.9425 1.6158 1.8261 1.5611 1.9190 1.5650 1.5455 1.5440 1.6386 1.8844 1.6090 1.4426 1.4267 1.5057 1.3409 1.2260 1.2118 1.1046 1.1029 1.0551 1.0518 1.0963 1.1202 4.8738 5.4131 1.0721 1.0413 1.0815 1.0633 1.0622 1.1022 1.1043 1.1028 1.1018 1.0934 1.0900 1.0628 1.0616 1.1157 1.1166 1.0510 1.0929
0.0023 0.0141 0.0213 0.0561 0.0542 0.0422 0.1207 0.1535 0.1572 0.1741 0.2517 0.2941 0.2188 0.4652 0.4575 0.5311 0.9504 0.6138 0.9088 0.8809 0.5220 0.6486 0.9074 1.0698 1.3119 0.9026 1.0120 0.9246 0.9960 1.0232 0.8847 0.9191 1.1908 1.2433 1.4145 1.4393 1.7582 1.6275 1.4079 1.8509 1.5520 1.8236 1.6394 2.1511 1.8156 1.8120 1.8436 2.0231 2.3433 2.0948 1.9017 1.8986 2.1106 1.9382 1.7905 1.8187 1.7345 1.7461 1.6774 1.6737 1.7656 2.2312 10.0012 11.2696 6.3970 6.2482 6.5160 6.4255 6.4465 6.8233 6.8655 6.8814 6.8947 6.8599 6.8656 6.9294 6.9421 7.6059 7.6399 8.5355 9.2634
0.1173 0.0200 0.1292 6.3671 14.1875 4.9641 2.0955 3.5558 18.6645 10.2020 3.3919 2.2760 0.2510 1.6845 0.3259 1.1355 5.3806 2.2705 1.7101 1.1212 2.6669 4.9968 5.4570 0.3547 0.6069 2.5150 59.6142 20.9919 70.0072 0.5170 44.8571 36.1084 8.0623 35.0334 14.0568 0.9153 2.3063 2.2684 6.1480 13.5942 6.3044 8.8220 3.2958 6.0937 2.9892 0.1124 3.6334 4.6883 2.4059 2.8837 3.9884 1.4210 2.8417 1.2006 5.3974 10.1173 1.4551 6.6539 1.3907 3.6747 2.5968 29.9778 4.1370 5.7408 40.9278 25.6593 6.1749 38.7218 52.7063 14.9877 7.4030 44.6731 76.6441 41.9325 70.4534 14.5942 11.1787 16.8631 11.8632 0.1712 0.1255
3.6860 3.7773 1.2871 4.7395 1.2819 0.4634 0.7115 3.0616 1.6402 2.2131 4.0550 2.3098 0.8266 2.3368 2.6335 5.2824 3.4907 9.1465 3.2187 17.0419 2.4191 12.4963 5.0719 0.4715 4.5205 1.7932 2.7636 2.4810 2.7218 3.9075 2.5652 2.2619 1.2528 2.5136 3.8287 7.8195 13.4587 0.7816 3.5854 2.5374 9.7647 1.1197 3.1224 8.0142 5.4053 4.8435 3.1674 2.8716 2.4597 4.3803 8.4044 1.0015 2.4339 1.5255 29.1070 38.8225 15.7593 6.1634 11.9158 12.9557 12.1439 9.9531 83.8453 42.9214 89.8810 45.8703 131.5928 13.7168 114.7374 24.7523 11.2966 77.1021 72.6915 100.4153 112.0264 45.0622 122.2594 31.8327 99.0930 81.4675 53.8821
0.7461 0.7449 0.7388 0.6915 0.7244 0.7256 0.4362 0.7467 0.2254 0.6537 0.6856 0.5657 0.1090 0.1005 0.1467 0.6896 0.5460 0.0355 0.5354 0.0920 0.6202 0.6072 0.3153 0.7266 0.1232 0.3847 0.5400 0.6558 0.3745 0.7419 0.7454 0.7236 0.6857 0.6674 0.7083 0.7491 0.6419 0.6945 0.6575 0.7498 0.7282 0.6398 0.6397 0.7475 0.5698 0.5439 0.7229 0.6990 0.7106 0.5780 0.7500 0.6045 0.7345 0.7455 0.7263 0.1759 0.6839 0.6541 0.7500 0.7220 0.7032 0.4042 0.1698 0.4145 0.2331 0.1386 0.2430 0.5724 0.0478 0.5233 0.7496 0.7439 0.6304 0.3172 0.3772 0.1356 0.1106 0.6782 0.7468 0.1251 0.7486
0.8546 0.8538 0.8498 0.8176 0.8402 0.8410 0.6075 0.8550 0.3679 0.7906 0.8135 0.7227 0.1966 0.1826 0.2558 0.8163 0.7063 0.0685 0.6974 0.1686 0.7656 0.7556 0.4794 0.8416 0.2195 0.5556 0.7013 0.7921 0.5449 0.8518 0.8542 0.8397 0.8135 0.8005 0.8293 0.8566 0.7819 0.8197 0.7934 0.8570 0.8427 0.7803 0.7802 0.8555 0.7260 0.7046 0.8391 0.8228 0.8308 0.7326 0.8571 0.7535 0.8469 0.8542 0.8414 0.2991 0.8123 0.7909 0.8571 0.8385 0.8257 0.5757 0.2904 0.5861 0.3781 0.2435 0.3910 0.7280 0.0912 0.6870 0.8569 0.8532 0.7733 0.4816 0.5478 0.2389 0.1992 0.8083 0.8551 0.2224 0.8562
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
1423.44233 2185.35217 2461.65399
0.99993 -0.00926 -0.00702 0.00902 0.99939 -0.03360 0.00733 0.03354 0.99941
1
0.06085 0.03963 0.03519
1.26787 0.82584 0.73314
51.55 129.41 165.01 326.79 342.23 372.84 425.20 468.10 475.89 500.26 556.70 602.66 661.69 748.94 790.46 808.16 922.80 1005.01 1074.34 1090.04 1134.50 1221.65 1259.01 1309.48 1329.16 1387.56 1425.16 1454.89 1474.91 1491.08 1507.66 1516.39 1556.23 1585.41 1596.29 1644.57 1702.42 1763.42 1778.06 1829.72 1837.06 1873.14 1920.84 1984.55 2018.90 2029.59 2048.22 2082.80 2090.23 2138.78 2152.12 2162.36 2219.21 2253.53 2265.18 2296.38 2348.84 2358.53 2363.36 2364.51 2378.78 2645.35 2685.09 2704.58 4578.71 4591.56 4601.02 4607.84 4617.79 4663.71 4673.66 4682.32 4688.86 4695.14 4704.35 4786.29 4793.29 4894.16 4903.04 5341.65 5457.23
0.278661
0.289595
0.290539
0.242027
-480.576576
-480.565642
-480.564698
-480.613210
1.627100D-04
MUNgauss
RevisionA2.1
retrievium
30-Sep-2022
GDB_13 Smiles: CC1CC2CC(=C)C(=C)C2(N)C1
RHF
6-31G(d)
(6D,10F)
C1
163.136100
|X|Y|Z|
31.672985 23.721966 20.196394
24.757370
8
|36.858105|
|12.488900|36.858105|
|7.404708|12.380199|36.858105|
|4.967588|7.688526|12.291480|36.858105|
|3.868255|5.459608|7.333503|12.382564|36.858105|
|3.859514|5.520528|5.942933|7.918476|12.606133|36.858105|
|3.392599|4.476031|4.614035|5.265960|7.530559|14.417708|36.858105|
|4.175108|6.160966|5.746914|7.790923|7.920630|12.805371|7.580316|36.858105|
|3.583034|4.774275|4.212153|5.107451|5.212361|7.612755|6.158227|14.415008|36.858105|
|4.981633|7.849002|7.683770|12.193641|7.699132|7.721753|5.126337|12.354652|7.492643|36.858105|
|3.884024|5.162933|5.245756|7.628334|5.649163|5.362814|3.945355|7.558541|6.119208|13.055773|53.358707|
|7.414306|12.450049|7.960003|7.779373|5.244822|5.438813|4.189193|7.468173|5.885666|12.404909|10.551581|36.858105|
|17.535804|8.784039|6.697767|4.426709|3.660111|3.615983|3.299664|3.682164|3.176253|4.161262|4.499110|5.432724|0.500000|
|17.537031|8.780008|5.423389|4.134416|3.374453|3.523206|3.176101|3.928346|3.557215|4.459017|4.892422|6.672181|0.301786|0.500000|
|17.528514|8.789684|6.720444|4.718058|3.572294|3.419737|2.976585|3.722498|3.219580|4.657771|5.265283|6.744188|0.301388|0.301313|0.500000|
|8.930299|17.518422|8.860402|6.590194|5.522190|6.316802|5.380595|6.739042|5.290721|6.929882|6.239825|8.907030|0.212996|0.213744|0.173690|0.500000|
|6.306070|8.687507|17.547790|8.632241|7.163560|5.805562|4.858741|5.003330|3.787239|5.730905|5.692526|5.703239|0.182307|0.133263|0.153782|0.220346|0.500000|
|7.161692|8.836838|17.528913|8.785420|5.598207|4.517737|3.671422|4.508859|3.521496|6.119999|6.537461|6.701070|0.181300|0.143221|0.211557|0.175250|0.303368|0.500000|
|4.299579|5.836985|8.767122|17.604423|8.764496|5.745423|4.190071|5.784363|4.226460|8.742325|10.363223|6.243901|0.107491|0.100527|0.120767|0.136845|0.185593|0.231184|0.500000|
|3.702932|4.936113|6.908866|8.638158|17.578731|8.744374|6.930606|5.696626|4.163739|5.573075|5.914177|4.371420|0.101708|0.088863|0.094862|0.140651|0.220768|0.151321|0.194057|0.500000|
|3.244995|4.306043|5.449277|8.805732|17.489842|8.927512|6.167812|6.677118|4.820605|6.527174|7.693447|4.428039|0.085110|0.080373|0.085624|0.118736|0.145193|0.127745|0.223954|0.302475|0.500000|
|3.095563|3.913387|4.234322|4.660414|6.814348|9.096452|17.706069|5.467081|4.584063|4.216389|4.609020|3.553961|0.086043|0.079757|0.076356|0.126744|0.130530|0.096033|0.107260|0.202749|0.160608|0.500000|
|3.216459|4.097555|3.937277|4.314437|5.432449|9.074849|17.712737|6.812691|6.519769|4.538285|4.904494|3.919914|0.086583|0.086458|0.077907|0.139633|0.112807|0.089371|0.098156|0.139065|0.131101|0.289064|0.500000|
|3.121294|3.973678|3.594441|4.206347|4.604268|6.855641|6.530384|9.070986|17.716759|5.402334|6.307925|4.503618|0.079185|0.086781|0.077812|0.125430|0.093689|0.084524|0.098953|0.106908|0.120700|0.134213|0.216095|0.500000|
|3.504407|4.468344|3.825226|4.495602|4.266710|5.472587|4.583453|9.075644|17.690731|6.811341|8.572261|5.936197|0.084652|0.099158|0.089182|0.131212|0.093769|0.092136|0.108045|0.097284|0.112174|0.101352|0.134199|0.289698|0.500000|
|3.658963|4.652803|4.372670|5.647993|4.551305|4.679343|3.626323|6.845635|6.471306|9.360071|25.852258|7.155655|0.086027|0.097875|0.100789|0.117974|0.099801|0.112227|0.151887|0.101241|0.125857|0.085974|0.095701|0.134148|0.209991|0.500000|
|3.318432|4.307889|4.595024|6.911337|5.904692|5.474298|4.033137|7.136997|5.899813|9.348047|25.848101|5.707454|0.081098|0.085540|0.091175|0.110875|0.107055|0.116640|0.199595|0.124158|0.181577|0.097018|0.101043|0.129783|0.160653|0.330258|0.500000|
|6.948366|8.829948|6.953344|6.702417|4.477840|4.328160|3.445105|5.504244|4.612025|8.903154|10.292344|17.521427|0.141186|0.171725|0.206761|0.174283|0.139457|0.191151|0.171632|0.106778|0.110050|0.084081|0.089548|0.102321|0.134134|0.194359|0.151637|0.500000|
|6.430951|8.665544|5.646126|5.591906|4.340478|4.863506|3.961627|6.963677|6.427062|8.667828|8.862678|17.545576|0.134419|0.186452|0.158461|0.215809|0.125408|0.136555|0.130376|0.102503|0.105127|0.092323|0.108338|0.135251|0.197082|0.192152|0.139365|0.301077|0.500000|
480.577925
-2607.787101
972.537798
-69.931630
-1224.603008
743.747770
-480.855238
2.000577
403FFFFFFFFFFFF8
41857F6587FFFFFD
411E930D8E38E38A
40D0F44000000000
4026000000000000
4133B2A000000000