Version2.5
2022-09-29T15:44:18Z
10.1021/ja902302h
Gaussian16
RevisionB.01
SBUNGAY
07-Sep-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC1CC2=CCC(C#C)C2(N)C1
RHF
6-31G(d)
(6D,7F)
CC1CC2=CCC(C#C)C2(N)C1
C1[X(C11H15N)]
75
C1
210
CC1CC2=CCC(C#C)C2(N)C1
C#CC1CC=C2C1(N)CC(C2)C
CC1CC2=CCC(C#C)C2(N)C1
InChIKey=LFWOWAVRHZWOQG-UHFFFAOYSA-N
InChI=1S/C11H15N/c1-3-9-4-5-10-6-8(2)7-11(9,10)12/h1,5,8-9H,4,6-7,12H2,2H3
InChI=1/C11H15N/c1-3-9-4-5-10-6-8(2)7-11(9,10)12/h1,5,8-9H,4,6-7,12H2,2H3
CC1CC2=CCC(C#C)C2(N)C1
C01[X(C11H15N1)]
75
C1
210
CC1CC2=CCC(C#C)C2(N)C1
CC[C@@H]1CC[C@@H]2[C@@]1(N)C[C@H](C2)C
CC[C@@H]1CC[C@H]2C[C@H](C)C[C@@]12N
InChIKey=GQVLSWDVBMSQOM-ZRUFSTJUSA-N
InChI=1S/C11H21N/c1-3-9-4-5-10-6-8(2)7-11(9,10)12/h8-10H,3-7,12H2,1-2H3/t8-,9+,10-,11+/m0/s1
InChI=1/C11H21N/c1-3-9-4-5-10-6-8(2)7-11(9,10)12/h8-10H,3-7,12H2,1-2H3/t8-,9+,10-,11+/m0/s1
4.793385044749D+02
-2.522962905087D+03
702.6353457900
-479.6369644
1-A
2131.5050
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|
-15.53504 -11.25880 -11.24721 -11.22957 -11.22816 -11.22628 -11.22118 -11.21907 -11.21544 -11.21369 -11.21324 -11.20516 -1.21307 -1.11963 -1.09150 -1.03196 -0.98004 -0.97017 -0.91745 -0.88717 -0.79710 -0.77353 -0.71042 -0.70425 -0.67398 -0.65086 -0.64578 -0.63104 -0.58640 -0.57732 -0.55873 -0.54355 -0.52697 -0.52264 -0.51043 -0.50751 -0.49711 -0.46095 -0.45507 -0.45022 -0.37752 -0.37071 -0.36525 -0.33892
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.17442 0.20680 0.22863 0.24305 0.24779 0.26202 0.27417 0.28364 0.28850 0.29627 0.30884 0.31423 0.32226 0.32955 0.34412 0.35106 0.35368 0.36176 0.37386 0.39075 0.41007 0.44183 0.45342 0.46119 0.47125 0.48224 0.52271 0.54272 0.59531 0.61929 0.64228 0.69846 0.71097 0.74176 0.74648 0.75948 0.76810 0.78110 0.78726 0.80113 0.83565 0.84147 0.88033 0.89247 0.91019 0.91884 0.92524 0.93073 0.94113 0.95221 0.96833 0.97956 0.99669 1.01436 1.02633 1.05284 1.09103 1.09633 1.10913 1.11831 1.12905 1.13927 1.14497 1.15325 1.15690 1.17053 1.17810 1.18593 1.19083 1.20860 1.21428 1.22507 1.22710 1.23801 1.25632 1.26635 1.28342 1.29293 1.32080 1.34312 1.36303 1.38808 1.41564 1.47182 1.54643 1.58775 1.61927 1.64323 1.71318 1.74230 1.75667 1.78221 1.81436 1.82588 1.85109 1.86175 1.87985 1.93424 1.95809 1.98349 2.01698 2.06544 2.08644 2.09639 2.12535 2.13425 2.15892 2.19534 2.20724 2.22104 2.25145 2.26843 2.27960 2.29170 2.30685 2.33291 2.33968 2.35978 2.36857 2.38067 2.39444 2.44322 2.46539 2.49459 2.50509 2.53104 2.57902 2.60192 2.62838 2.64165 2.66276 2.70947 2.72456 2.76002 2.76803 2.80728 2.82099 2.83963 2.88846 2.91534 2.93410 2.94047 2.97090 3.01822 3.06579 3.08769 3.09953 3.15656 3.16125 3.24728 3.27645 3.34839 3.50853 3.83556 4.28725 4.59854 4.61706 4.63434 4.69522 4.73943 4.78450 4.89631 4.96914 5.09982 5.24438 5.29959
13.96858
1.3639 1.4324 0.0036
1.9779
|XX|YY|ZZ|XY|XZ|YZ|
-71.1583 -73.6629 -71.7134 -0.5042 -0.3373 -1.0059
|XX|YY|ZZ|XY|XZ|YZ|
1.0199 -1.4847 0.4648 -0.5042 -0.3373 -1.0059
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-15.8171 6.5766 -11.0500 -4.8215 -11.5155 -5.7790 5.1966 2.1912 4.5483 1.9906
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-1842.4680 -688.3498 -267.4277 109.4250 23.1884 15.8718 4.2342 2.3694 0.9560 -391.8325 -381.7083 -178.7991 4.6303 -1.1250 -16.9633
0
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161.12045
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
59.8943 93.3281 143.7886 203.0942 252.2432 265.8095 278.3692 287.4231 319.6151 357.9391 396.2531 439.9136 458.9901 522.6697 540.1459 595.0508 664.1973 723.9839 762.2104 793.5705 796.9462 801.4609 870.8546 911.2314 923.4060 971.3510 997.1822 1002.7618 1018.7351 1048.7931 1090.2878 1106.8172 1128.6259 1136.6398 1165.4011 1175.0209 1222.2972 1248.6583 1266.6757 1304.3588 1329.1482 1357.4918 1404.3103 1417.8102 1427.3852 1431.3600 1462.5686 1476.9936 1484.4246 1515.7086 1524.9581 1565.2061 1632.0945 1640.7314 1641.5622 1647.7384 1650.0060 1839.8207 1903.3946 2412.0178 3175.5223 3193.9293 3194.4164 3203.6826 3221.5234 3226.8645 3251.2206 3252.9771 3258.2369 3264.0931 3269.2032 3370.8074 3665.0920 3721.0787 3805.8893
3.0699 3.2486 3.4273 2.4010 1.4628 1.9062 1.9784 1.3752 1.9056 3.1325 3.2154 2.0888 3.5910 2.7933 4.8737 3.4148 3.1976 3.3080 5.1458 1.3230 2.4867 1.5434 2.5973 2.0172 1.3152 1.4413 1.8530 1.6204 1.7872 1.9016 2.6072 2.1934 2.2859 1.9151 2.4128 1.8552 1.7351 1.2417 2.0508 1.8999 2.1842 1.4123 1.4748 1.4003 1.3333 1.5487 1.7066 1.5300 1.4081 1.6939 1.6693 1.3022 1.1066 1.0559 1.0551 1.0781 1.0952 1.0968 8.2293 5.7308 1.0724 1.0372 1.0843 1.0687 1.0799 1.0673 1.0985 1.1022 1.1030 1.0984 1.1010 1.0959 1.1695 1.0506 1.0939
0.0065 0.0167 0.0417 0.0583 0.0548 0.0794 0.0903 0.0669 0.1147 0.2365 0.2975 0.2382 0.4457 0.4496 0.8378 0.7124 0.8311 1.0216 1.7614 0.4909 0.9305 0.5841 1.1605 0.9869 0.6607 0.8012 1.0856 0.9600 1.0928 1.2324 1.8260 1.5831 1.7155 1.4577 1.9307 1.5091 1.5273 1.1406 1.9387 1.9044 2.2735 1.5334 1.7135 1.6584 1.6005 1.8695 2.1509 1.9665 1.8282 2.2928 2.2871 1.8796 1.7367 1.6748 1.6751 1.7247 1.7567 2.1874 17.5660 19.6437 6.3713 6.2341 6.5191 6.4624 6.6033 6.5479 6.8415 6.8716 6.8989 6.8950 6.9329 7.3364 9.2559 8.5711 9.3357
0.0688 0.3207 0.4108 3.9152 0.1899 4.0284 10.3007 29.4713 12.5695 3.8442 3.8493 0.2297 2.8623 2.7068 4.5335 7.0417 12.6259 0.9536 2.5567 50.9565 17.6353 32.7870 3.3514 39.3117 44.1742 22.2848 51.9369 2.4292 3.0997 29.9999 10.7372 9.7080 2.4659 3.5808 2.3621 7.4038 2.8675 5.4055 8.0719 2.5759 11.8295 1.5784 2.4628 0.9247 1.9674 9.5285 7.6196 9.8524 0.6397 2.4909 2.4527 1.3948 3.0210 3.4291 2.5617 2.4051 0.1967 48.6560 2.8018 1.1763 21.3140 49.4010 26.6334 41.9450 10.9161 36.5726 44.2643 19.9394 38.7633 37.0972 75.6025 23.7281 58.0029 0.2040 0.1816
0.4672 2.7052 6.4668 3.1409 0.8313 2.2091 1.6630 1.8679 2.0755 4.8220 2.1329 2.6418 2.5775 12.0655 1.9757 2.0975 4.4702 1.8658 3.7628 2.3124 12.0328 6.6093 11.1759 1.8358 3.6475 1.3650 4.2992 3.0942 6.2209 1.7223 4.8416 7.1962 1.9067 0.8969 11.0908 4.5683 9.9349 5.8783 3.6148 3.3420 8.0900 4.8587 3.6300 2.2897 5.4297 1.7329 8.8806 4.4943 3.0317 9.6603 2.5725 1.6948 12.8933 13.8028 9.8069 18.2326 21.6776 4.9176 46.5467 160.8175 89.5029 111.9017 43.0447 136.1439 38.3143 85.3264 101.2832 47.9782 82.0115 77.3217 93.7990 138.7304 33.6525 73.6008 49.9143
0.7494 0.7421 0.7363 0.7429 0.7493 0.7383 0.7033 0.6976 0.7383 0.3890 0.6674 0.3811 0.7159 0.3254 0.5273 0.6032 0.7456 0.7475 0.3429 0.5641 0.0888 0.2514 0.1202 0.5095 0.6122 0.7500 0.7127 0.5741 0.5722 0.7471 0.7417 0.4011 0.7402 0.6168 0.7500 0.5469 0.5008 0.6740 0.7278 0.7383 0.6199 0.7007 0.7480 0.4653 0.7042 0.3218 0.4521 0.7214 0.7489 0.4959 0.3916 0.7494 0.7029 0.7422 0.7090 0.7499 0.6289 0.6642 0.2881 0.2961 0.2604 0.0053 0.6905 0.1800 0.6781 0.0417 0.4064 0.7356 0.7358 0.6121 0.3716 0.2964 0.2380 0.1232 0.7473
0.8567 0.8520 0.8481 0.8525 0.8567 0.8494 0.8258 0.8219 0.8495 0.5601 0.8005 0.5519 0.8344 0.4910 0.6905 0.7525 0.8543 0.8555 0.5106 0.7213 0.1631 0.4018 0.2145 0.6750 0.7594 0.8571 0.8322 0.7294 0.7279 0.8553 0.8517 0.5726 0.8507 0.7630 0.8571 0.7071 0.6674 0.8053 0.8425 0.8495 0.7654 0.8240 0.8558 0.6351 0.8264 0.4869 0.6227 0.8382 0.8564 0.6630 0.5628 0.8568 0.8255 0.8520 0.8297 0.8571 0.7722 0.7982 0.4473 0.4569 0.4132 0.0106 0.8170 0.3050 0.8082 0.0801 0.5780 0.8477 0.8478 0.7594 0.5418 0.4573 0.3844 0.2194 0.8554
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 6 7 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 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
1055.60148 2606.73838 3125.60169
0.99975 -0.02202 0.00348 0.02201 0.99976 0.00214 -0.00353 -0.00206 0.99999
1
0.08205 0.03323 0.02771
1.70968 0.69234 0.57741
86.17 134.28 206.88 292.21 362.92 382.44 400.51 413.54 459.85 514.99 570.12 632.94 660.38 752.01 777.15 856.15 955.63 1041.65 1096.65 1141.77 1146.63 1153.12 1252.97 1311.06 1328.58 1397.56 1434.72 1442.75 1465.73 1508.98 1568.68 1592.46 1623.84 1635.37 1676.75 1690.59 1758.61 1796.54 1822.46 1876.68 1912.35 1953.13 2020.49 2039.91 2053.69 2059.41 2104.31 2125.06 2135.76 2180.77 2194.07 2251.98 2348.22 2360.65 2361.84 2370.73 2373.99 2647.09 2738.56 3470.36 4568.87 4595.35 4596.05 4609.38 4635.05 4642.74 4677.78 4680.31 4687.88 4696.30 4703.65 4849.84 5273.25 5353.80 5475.83
0.253299
0.264068
0.265012
0.217194
-479.383666
-479.372897
-479.371952
-479.419770
1.603824D-04
MUNgauss
RevisionA2.1
retrievium
29-Sep-2022
GDB_13 Smiles: CC1CC2=CCC(C#C)C2(N)C1
RHF
6-31G(d)
(6D,10F)
C1
161.120450
|X|Y|Z|
37.285755 22.721622 15.000190
23.335996
8
|36.858105|
|12.489558|36.858105|
|7.370344|12.297638|36.858105|
|5.094598|8.138046|12.736520|36.858105|
|3.849374|5.444461|7.285437|14.458573|36.858105|
|3.274962|4.417429|4.998938|8.158073|12.567859|36.858105|
|3.778015|5.272316|5.223928|8.060089|7.991226|12.255933|36.858105|
|3.133711|3.981089|3.844231|5.133768|5.128902|7.491544|12.967288|36.858105|
|2.702817|3.259326|3.133591|3.920214|3.930423|5.318258|7.172907|16.047102|36.858105|
|5.009563|7.661627|7.747134|12.531055|8.049602|7.788535|12.267865|7.404003|5.226767|36.858105|
|4.218288|5.432399|5.805019|7.600385|5.831808|5.963783|7.686108|6.688417|5.274076|13.046024|53.358707|
|7.380749|12.258525|7.738447|7.916488|5.418597|5.015370|7.151174|5.414348|4.263852|12.303963|10.570232|36.858105|
|17.537789|8.779406|6.678031|4.531458|3.588238|2.994663|3.295534|2.745903|2.392083|4.150322|4.830253|5.406396|0.500000|
|17.541139|8.787696|5.407108|4.246025|3.366440|3.001704|3.543931|3.037520|2.663012|4.442518|5.151722|6.712191|0.301681|0.500000|
|17.528398|8.790128|6.681974|4.758362|3.597575|3.097116|3.548744|3.029453|2.649615|4.819110|6.013895|6.690182|0.301262|0.301587|0.500000|
|8.925779|17.516298|8.933745|7.106952|5.380047|4.419379|5.166036|3.859708|3.162190|6.412058|6.117483|8.835250|0.213780|0.212750|0.173646|0.500000|
|6.333422|8.610685|17.576522|8.747124|6.568108|4.436775|4.337266|3.290224|2.741243|5.575293|6.024804|5.574610|0.183875|0.133414|0.154880|0.219602|0.500000|
|6.971439|8.745265|17.478921|8.880917|5.795812|4.296472|4.479024|3.521930|2.951283|6.668467|8.118740|6.638637|0.175167|0.140913|0.205886|0.174664|0.301514|0.500000|
|3.466415|4.613392|6.239048|8.910792|17.706274|8.333413|5.604823|4.049984|3.278169|5.589427|6.093499|4.294021|0.093430|0.084348|0.089904|0.130535|0.178801|0.142384|0.500000|
|2.930375|3.828571|4.165983|5.985109|8.740812|17.557460|8.676862|6.370397|4.873744|5.660092|6.128011|4.188525|0.075810|0.076034|0.076029|0.111307|0.108032|0.099461|0.203261|0.500000|
|2.910303|3.740061|4.286705|6.433470|8.745459|17.517818|8.653454|7.074523|5.431545|6.444290|8.065948|4.272500|0.074252|0.074291|0.078568|0.100924|0.106357|0.108796|0.188479|0.303571|0.500000|
|3.899074|5.493507|5.008628|6.948860|6.895948|8.923908|17.551558|9.179481|6.041505|8.913856|7.741645|7.079626|0.095017|0.104212|0.097822|0.163133|0.119649|0.115078|0.145002|0.224796|0.174755|0.500000|
|2.394868|2.793717|2.685718|3.232988|3.243244|4.167736|5.131375|8.490405|18.028907|4.104079|5.835897|3.536367|0.059420|0.066155|0.065761|0.075403|0.066265|0.071355|0.077576|0.109518|0.120800|0.127059|0.500000|
|3.546322|4.459586|5.060296|6.930803|6.058289|6.545649|7.262135|6.635322|5.354603|9.312152|25.864446|5.700233|0.086101|0.088801|0.102266|0.107409|0.113074|0.144279|0.130491|0.133622|0.202584|0.144912|0.121716|0.500000|
|4.575215|5.588515|6.232754|7.037668|5.191968|4.836315|5.682397|4.957009|4.153892|9.338579|25.866991|7.216136|0.106478|0.110530|0.140860|0.122599|0.129771|0.199616|0.116399|0.105763|0.133526|0.128020|0.098461|0.328663|0.500000|
|7.191611|8.713945|6.313187|6.053852|4.393118|4.151474|5.581111|4.792657|4.011878|8.807652|10.753123|17.555460|0.142961|0.186937|0.209559|0.175626|0.131166|0.173535|0.100429|0.097432|0.104174|0.146515|0.095300|0.155278|0.225924|0.500000|
|6.168150|8.672470|5.680041|6.010267|4.688741|4.672077|6.964966|5.626591|4.496310|8.642600|8.140927|17.568416|0.131764|0.177231|0.149536|0.224825|0.126438|0.135625|0.106088|0.114111|0.109640|0.218373|0.103683|0.131279|0.148573|0.304304|0.500000|
479.338718
-2522.962103
930.531228
-69.180203
-1182.272360
702.635396
-479.636964
2.000622
403FFFFFFFFFFFF4
41910A11EC000001
4128C8D440000001
40D0524000000001
4026000000000000
4133B2A000000000