Version2.5
2022-04-05T08:19:32Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
08-Feb-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC=CC1=CC2C=CC(=C)C2C1
RHF
6-31G(d)
(6D,7F)
CC=CC1=CC2C=CC(=C)C2C1
C1[X(C12H14)]
72
C1
208
CC=CC1=CC2C=CC(=C)C2C1
CC=CC1=CC2C(C1)C(=C)C=C2
CC=CC1=CC2C=CC(=C)C2C1
InChIKey=KXHKHOJXJVWASZ-UHFFFAOYSA-N
InChI=1S/C12H14/c1-3-4-10-7-11-6-5-9(2)12(11)8-10/h3-7,11-12H,2,8H2,1H3
InChI=1/C12H14/c1-3-4-10-7-11-6-5-9(2)12(11)8-10/h3-7,11-12H,2,8H2,1H3
CC=CC1=CC2C=CC(=C)C2C1
C01[X(C12H14)]
72
C1
208
CC=CC1=CC2C=CC(=C)C2C1
CCC[C@@H]1C[C@H]2[C@@H](C1)CC[C@@H]2C
CCC[C@H]1C[C@H]2CC[C@H](C)[C@H]2C1
InChIKey=QIAKXGMNHWUNHP-NNYUYHANSA-N
InChI=1S/C12H22/c1-3-4-10-7-11-6-5-9(2)12(11)8-10/h9-12H,3-8H2,1-2H3/t9-,10-,11+,12+/m0/s1
InChI=1/C12H22/c1-3-4-10-7-11-6-5-9(2)12(11)8-10/h9-12H,3-8H2,1-2H3/t9-,10-,11+,12+/m0/s1
4.622430414477D+02
-2.365964735593D+03
644.6175140114
-462.5101242
1-A
2610.3152
43
165
208
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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11.65835
-0.5669 0.3584 -0.1010
0.6782
|XX|YY|ZZ|XY|XZ|YZ|
-70.8894 -68.3102 -73.8251 1.9667 1.0698 1.2936
|XX|YY|ZZ|XY|XZ|YZ|
0.1188 2.6980 -2.8169 1.9667 1.0698 1.2936
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-22.9088 6.8744 -2.4460 -1.4092 -0.9832 15.0931 6.2855 -1.6072 1.2762 -2.2228
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
25.9972 71.0394 120.0845 142.5450 197.4261 218.5197 247.7990 326.8100 371.3942 389.7369 410.5605 501.6915 536.6012 606.4790 676.0699 738.6375 770.1922 794.3942 842.3031 868.4568 892.3192 924.3367 933.9927 965.5750 991.9312 1023.5247 1027.7413 1031.5819 1084.1744 1098.8855 1107.9517 1116.3911 1123.2410 1164.6147 1180.9129 1203.4840 1223.6879 1289.5526 1301.5080 1383.7577 1386.5511 1403.3254 1430.7991 1438.0585 1446.6855 1459.2000 1471.8607 1497.2198 1513.8114 1566.6582 1591.0849 1624.3879 1636.4214 1646.3210 1812.6119 1843.7078 1883.0564 1908.7430 3182.4943 3191.7195 3205.4121 3237.4560 3240.5878 3255.6671 3272.3706 3324.0932 3325.7891 3339.9165 3362.4129 3369.4900 3395.4479 3400.1534
2.8053 3.4756 2.2658 1.7911 3.1999 1.4581 2.6430 3.0016 3.0129 2.8402 3.4718 2.5484 2.4193 4.3633 3.6797 2.0737 1.5740 4.4973 2.7757 1.8650 1.5393 2.8465 2.1026 2.3801 1.7391 1.3822 1.7693 1.8856 1.7173 1.7657 1.3978 1.3021 1.6910 2.3922 1.5426 2.0728 1.0956 1.6819 1.1391 1.9171 1.4785 1.5974 1.3183 1.6059 1.3774 1.3880 2.0044 1.8693 2.0469 1.2678 1.2396 1.0456 1.0548 1.0945 5.8948 6.3272 5.8294 6.0949 1.0850 1.0378 1.0659 1.1014 1.0949 1.0918 1.1014 1.0916 1.0619 1.0891 1.0940 1.0874 1.1054 1.1166
0.0011 0.0103 0.0193 0.0214 0.0735 0.0410 0.0956 0.1889 0.2449 0.2542 0.3448 0.3779 0.4104 0.9456 0.9909 0.6666 0.5501 1.6722 1.1603 0.8287 0.7221 1.4329 1.0806 1.3074 1.0082 0.8531 1.1011 1.1822 1.1893 1.2562 1.0110 0.9562 1.2570 1.9117 1.2674 1.7689 0.9666 1.6479 1.1369 2.1628 1.6747 1.8534 1.5901 1.9567 1.6985 1.7412 2.5584 2.4689 2.7638 1.8334 1.8489 1.6256 1.6642 1.7478 11.4111 12.6721 12.1788 13.0832 6.4748 6.2291 6.4525 6.8014 6.7745 6.8182 6.9489 7.1064 6.9201 7.1578 7.2875 7.2740 7.5088 7.6060
0.1979 0.3277 0.1938 0.3424 1.0635 0.1418 0.6171 0.7667 0.0663 1.0650 0.6927 1.8052 3.2373 0.6105 5.7990 9.3001 4.2025 2.8534 1.8711 8.6171 5.1767 3.2800 11.3889 4.6002 7.3850 46.0658 8.1516 15.6048 6.1595 0.6840 4.7850 28.5554 10.4249 2.2416 1.8396 0.1055 1.2000 2.9630 1.1513 0.5637 2.6828 6.2441 14.3117 7.2038 0.5481 0.0750 3.6060 0.3109 6.9917 5.6649 0.6681 5.1485 6.3513 0.3732 0.3537 2.1787 33.7664 1.9012 53.4684 59.9673 31.6209 36.4352 6.1818 55.9061 22.2447 19.9913 10.6687 29.0737 23.4515 10.7861 23.6939 28.1395
5.3626 4.1360 5.0972 0.6907 1.8942 2.7333 2.8279 2.0125 2.8379 2.1324 4.8984 2.2589 4.1027 12.0618 7.8252 6.0279 4.0257 7.5943 11.5302 5.7550 7.2866 5.6490 10.0851 3.7772 13.9966 4.2622 2.4046 10.5317 3.2584 4.2435 2.9672 4.8611 5.4284 16.8379 3.0930 5.5328 28.5031 63.5717 6.4549 7.1388 6.7779 6.3220 18.1176 15.5924 33.3556 30.7397 9.4065 7.3089 3.3238 26.8076 47.9167 20.2206 44.8453 10.3349 28.2022 22.9024 208.0631 670.2573 174.2468 256.4381 52.3166 140.2317 73.8348 80.0874 78.0000 63.6458 97.8995 29.4969 90.8874 100.6918 169.3007 89.9697
0.7233 0.7335 0.7184 0.6938 0.6951 0.7427 0.6055 0.5902 0.3720 0.7497 0.2748 0.5818 0.6731 0.6539 0.7470 0.4655 0.3393 0.2722 0.1783 0.7477 0.6623 0.6219 0.5152 0.5438 0.7337 0.7021 0.5854 0.7400 0.5549 0.7268 0.7181 0.3348 0.1892 0.2829 0.7160 0.7099 0.4708 0.3494 0.6192 0.5940 0.5679 0.2377 0.6756 0.1905 0.5145 0.2569 0.6688 0.5193 0.7446 0.5046 0.4158 0.7497 0.5802 0.7495 0.3395 0.3213 0.3612 0.2688 0.3209 0.0729 0.3001 0.7480 0.4084 0.2656 0.7463 0.3147 0.1118 0.2619 0.3601 0.7027 0.1912 0.6274
0.8394 0.8463 0.8361 0.8192 0.8201 0.8524 0.7543 0.7423 0.5423 0.8570 0.4311 0.7356 0.8046 0.7908 0.8552 0.6353 0.5067 0.4280 0.3027 0.8556 0.7968 0.7669 0.6801 0.7045 0.8464 0.8250 0.7384 0.8505 0.7138 0.8418 0.8359 0.5017 0.3182 0.4411 0.8345 0.8303 0.6402 0.5179 0.7648 0.7453 0.7244 0.3841 0.8064 0.3201 0.6794 0.4088 0.8015 0.6836 0.8536 0.6708 0.5873 0.8569 0.7344 0.8568 0.5069 0.4863 0.5307 0.4237 0.4859 0.1360 0.4616 0.8558 0.5799 0.4197 0.8548 0.4787 0.2012 0.4151 0.5296 0.8254 0.3210 0.7710
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
6 6 6 6 6 6 6 6 6 6 6 6 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 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
881.59104 3532.16831 4057.70420
1.00000 0.00174 -0.00248 -0.00171 0.99996 0.00913 0.00250 -0.00913 0.99996
1
0.09825 0.02452 0.02135
2.04714 0.51094 0.44477
37.40 102.21 172.77 205.09 284.05 314.40 356.53 470.21 534.35 560.74 590.71 721.82 772.05 872.59 972.71 1062.73 1108.13 1142.96 1211.89 1249.52 1283.85 1329.91 1343.81 1389.25 1427.17 1472.62 1478.69 1484.22 1559.89 1581.05 1594.10 1606.24 1616.09 1675.62 1699.07 1731.55 1760.61 1855.38 1872.58 1990.92 1994.94 2019.07 2058.60 2069.05 2081.46 2099.46 2117.68 2154.17 2178.04 2254.07 2289.22 2337.13 2354.45 2368.69 2607.94 2652.68 2709.30 2746.26 4578.90 4592.17 4611.87 4657.98 4662.48 4684.18 4708.21 4782.63 4785.07 4805.39 4837.76 4847.94 4885.29 4892.06
0.240550
0.251067
0.252012
0.203133
-462.269574
-462.259057
-462.258113
-462.306992
1.639410D-04
MUNgauss
RevisionA2.1
retrievium
05-Apr-2022
GDB_13 Smiles: CC=CC1=CC2C=CC(=C)C2C1
RHF
6-31G(d)
(6D,10F)
C1
158.109551
|X|Y|Z|
21.781303 13.061725 44.331567
23.277294
8
|36.858105|
|12.686428|36.858105|
|7.602060|14.381766|36.858105|
|4.903985|7.675950|12.984421|36.858105|
|3.823945|5.156800|7.693774|14.380197|36.858105|
|3.047689|3.933524|5.034020|8.042027|12.639235|36.858105|
|2.657890|3.285811|4.010734|5.559040|7.479165|12.590336|36.858105|
|2.535937|3.122659|3.618780|4.837977|5.541524|8.071767|14.399686|36.858105|
|2.734284|3.466468|3.899233|5.376066|5.486044|7.793220|8.233525|12.941989|36.858105|
|2.533309|3.130321|3.328957|4.225403|4.071241|5.099309|5.326810|7.638744|14.402675|36.858105|
|3.150359|4.187903|4.949643|7.842157|7.882859|12.223821|7.879205|7.906483|12.496797|7.481877|36.858105|
|4.165881|6.200155|7.258951|12.581188|8.096791|7.667405|5.487167|5.419986|7.332393|5.793263|12.272819|36.858105|
|17.522404|8.876673|5.922035|4.226195|3.379892|2.781668|2.411860|2.312517|2.518763|2.364912|2.911377|3.772088|0.500000|
|17.522829|8.877770|5.924902|4.227737|3.381608|2.784031|2.504859|2.437774|2.619274|2.473242|2.911461|3.774138|0.302857|0.500000|
|17.568457|8.857553|7.170856|4.619796|3.801129|2.970705|2.611415|2.443554|2.564313|2.345768|2.945667|3.733753|0.300963|0.300978|0.500000|
|8.673002|17.670155|9.164911|7.012071|4.719224|3.875481|3.248071|3.196781|3.712556|3.452500|4.453439|6.988645|0.207001|0.206989|0.171442|0.500000|
|7.002437|9.180934|17.656674|8.803418|7.074512|4.566729|3.766991|3.305270|3.392593|2.900854|4.158201|5.355159|0.152111|0.152197|0.218842|0.174483|0.500000|
|3.673843|4.635136|6.827509|8.954473|17.695161|8.386118|6.295622|4.624890|4.313853|3.363844|5.518407|5.620538|0.089993|0.090050|0.106149|0.113196|0.206123|0.500000|
|2.754510|3.436099|4.274203|6.116803|8.854220|17.496705|8.873346|6.187922|5.993557|4.322220|8.588026|5.854456|0.071338|0.069523|0.075329|0.093729|0.111492|0.200182|0.500000|
|2.475314|2.967567|3.612893|4.662046|6.324315|8.362053|17.713142|8.936685|5.685699|4.173677|5.517222|4.322750|0.062389|0.065014|0.068843|0.079870|0.098397|0.169380|0.199335|0.500000|
|2.293129|2.744709|3.099344|3.890290|4.324043|5.605430|8.918674|17.721953|8.491274|6.706447|5.539755|4.261964|0.058253|0.062156|0.061626|0.078007|0.080010|0.106011|0.130329|0.206074|0.500000|
|2.287495|2.746850|2.895614|3.527749|3.465863|4.213879|4.719955|6.879459|9.086370|17.703967|5.410674|4.459383|0.059336|0.062863|0.059331|0.082999|0.071661|0.082478|0.101818|0.108057|0.196609|0.500000|
|2.582331|3.190694|3.284974|4.065273|3.749841|4.475646|4.318991|5.490074|9.069879|17.701682|6.757645|5.830369|0.067947|0.070014|0.065440|0.100736|0.078480|0.086360|0.108850|0.097097|0.135346|0.289003|0.500000|
|2.884309|3.720079|4.224138|6.039592|6.054106|8.684452|6.009449|6.044780|8.879260|6.668439|17.588027|8.759201|0.076102|0.073766|0.074845|0.111124|0.100591|0.128041|0.223654|0.127110|0.128058|0.136818|0.184432|0.500000|
|4.218637|6.166518|6.484484|8.822737|6.165957|5.900021|4.944987|5.296419|7.242168|6.337283|8.665988|17.553582|0.104352|0.111213|0.102639|0.206899|0.134919|0.130052|0.127970|0.110525|0.120750|0.136816|0.178953|0.181588|0.500000|
|4.223880|6.179692|6.492463|8.829993|6.159414|5.879014|4.327472|4.290475|5.691012|4.991009|8.675463|17.530510|0.111278|0.104525|0.102730|0.207618|0.134984|0.129913|0.140451|0.098935|0.097892|0.108924|0.151228|0.228222|0.303550|0.500000|
462.242682
-2365.962687
863.957094
-67.364774
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644.617560
-462.510125
2.000579
4040000000000001
419216AA6FFFFFFC
412AEC27594D6530
40B7C2FFFFFFFFFF
C01C000000000000
4133B2A000000000