Version2.5
2022-04-05T00:19:25Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
07-Feb-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CCC=C1CC2=CC=CC=C2C1
RHF
6-31G(d)
(6D,7F)
CCC=C1CC2=CC=CC=C2C1
C1[X(C12H14)]
72
C1
208
CCC=C1CC2=CC=CC=C2C1
CCC=C1Cc2c(C1)cccc2
CCC=C1Cc2ccccc2C1
InChIKey=WYJFDMKFVIZVTN-UHFFFAOYSA-N
InChI=1S/C12H14/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h3-7H,2,8-9H2,1H3
InChI=1/C12H14/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h3-7H,2,8-9H2,1H3
CCC=C1CC2=CC=CC=C2C1
C01[X(C12H14)]
72
C1
208
CCC=C1CC2=CC=CC=C2C1
CCC[C@@H]1C[C@@H]2[C@H](C1)CCCC2
CCC[C@H]1C[C@@H]2CCCC[C@@H]2C1
InChIKey=ROGJZNBTUMKNHV-CNDDSTCGSA-N
InChI=1S/C12H22/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h10-12H,2-9H2,1H3/t10-,11-,12+
InChI=1/C12H22/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h10-12H,2-9H2,1H3/t10-,11-,12+
4.622643041968D+02
-2.357589901020D+03
640.4388859375
-462.5651343
1-A
2759.2406
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|
-11.22762 -11.22655 -11.22574 -11.22554 -11.22541 -11.22459 -11.22421 -11.22408 -11.22357 -11.22045 -11.21250 -11.21076 -1.16910 -1.10369 -1.05341 -1.02373 -0.98836 -0.94556 -0.90870 -0.83277 -0.80612 -0.78260 -0.71310 -0.68293 -0.64472 -0.62251 -0.61405 -0.60411 -0.58429 -0.57317 -0.55991 -0.55867 -0.53900 -0.51158 -0.50763 -0.48852 -0.48216 -0.47987 -0.47084 -0.44539 -0.33929 -0.32539 -0.30901
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.13526 0.15833 0.19374 0.24265 0.24866 0.27206 0.27452 0.29643 0.30165 0.31269 0.31615 0.31709 0.33125 0.33664 0.34019 0.34555 0.37225 0.37802 0.40935 0.41370 0.41720 0.44591 0.45635 0.49348 0.49798 0.52728 0.55765 0.58867 0.63693 0.70548 0.71328 0.73083 0.74229 0.75822 0.76328 0.76988 0.78482 0.78662 0.81126 0.82721 0.83117 0.83567 0.84253 0.84917 0.85461 0.86154 0.87314 0.90213 0.92282 0.93297 0.94936 0.99920 1.00968 1.02673 1.03982 1.06720 1.06891 1.09353 1.10158 1.11604 1.12113 1.13192 1.13641 1.15432 1.15523 1.16249 1.16784 1.17840 1.18427 1.19185 1.20423 1.21587 1.23377 1.24843 1.25169 1.26750 1.27931 1.30912 1.32033 1.37531 1.38796 1.43814 1.44761 1.50088 1.52188 1.54194 1.55820 1.59642 1.63814 1.65360 1.71283 1.71716 1.73068 1.76030 1.77470 1.78846 1.81391 1.88119 1.94058 2.02992 2.04850 2.05906 2.07799 2.09839 2.11551 2.13964 2.18242 2.20789 2.24880 2.26083 2.26473 2.27373 2.29266 2.29519 2.33711 2.36214 2.38868 2.41003 2.43383 2.43958 2.45561 2.48461 2.53059 2.55285 2.55452 2.57078 2.58710 2.60496 2.62090 2.64062 2.65435 2.70668 2.71645 2.75330 2.78138 2.81870 2.84562 2.88341 2.93961 2.96139 2.99006 3.02718 3.04967 3.07482 3.12043 3.13772 3.18176 3.19539 3.26664 3.37272 3.47497 3.52193 3.85698 4.53654 4.55585 4.55981 4.57077 4.61922 4.71130 4.72346 4.78225 4.87680 4.88930 5.06443 5.19710
12.08910
-0.2508 -0.0367 -0.0584
0.2601
|XX|YY|ZZ|XY|XZ|YZ|
-68.9114 -67.1948 -76.6940 0.2022 1.1394 0.4385
|XX|YY|ZZ|XY|XZ|YZ|
2.0220 3.7386 -5.7606 0.2022 1.1394 0.4385
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
16.7273 0.1689 -0.9485 5.5587 0.1832 1.4689 -7.5566 0.1114 0.0987 0.6057
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-3016.2224 -505.1887 -160.3356 -6.2817 39.8466 -5.6562 2.3129 -2.3584 0.4803 -579.6588 -590.4197 -118.6475 2.4473 1.6753 3.6373
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|
18.1947 53.8418 129.8698 164.0049 207.5915 250.5014 266.9200 346.1084 397.8683 462.2126 477.1770 529.7082 547.5933 592.3290 639.1437 707.8197 775.8724 829.0043 840.1477 870.1979 892.5069 921.5762 947.8835 981.5926 985.5685 1050.1399 1066.6273 1105.3845 1109.5417 1114.3989 1126.8428 1176.9829 1198.7430 1207.3134 1211.7325 1283.3668 1288.0189 1309.7197 1313.9233 1328.0703 1333.0124 1358.9873 1412.1431 1439.9702 1462.5007 1475.6398 1526.2501 1560.8711 1619.3068 1628.3286 1631.4444 1633.6986 1642.2044 1651.4360 1658.9991 1786.1613 1813.7116 1920.4525 3186.9528 3194.4730 3197.2138 3200.0877 3223.2597 3225.1300 3242.5291 3263.7075 3269.1812 3299.2399 3346.4771 3352.6782 3366.3201 3381.6092
3.3563 2.5656 3.1650 1.9708 2.1135 3.0295 1.2982 3.9335 2.7293 2.6852 3.1404 2.3264 3.0367 3.8491 6.2904 4.0947 2.9850 1.8110 1.1920 2.5606 2.3111 4.5806 1.3927 1.6070 1.5094 1.4591 1.5763 1.8701 2.0853 1.3234 2.2941 2.4983 1.7774 2.2826 2.2943 2.2012 1.1280 1.1705 2.2933 1.6460 2.0271 1.3941 1.2141 1.6940 1.5149 1.4546 1.5783 1.2498 1.2518 1.1225 1.7597 1.0932 1.0422 1.0890 2.4026 6.1080 5.9385 8.0811 1.0696 1.0617 1.0619 1.0374 1.1030 1.1040 1.0946 1.1009 1.1034 1.0903 1.0869 1.0906 1.0945 1.0981
0.0007 0.0044 0.0315 0.0312 0.0537 0.1120 0.0545 0.2776 0.2546 0.3380 0.4213 0.3846 0.5365 0.7957 1.5140 1.2087 1.0587 0.7333 0.4957 1.1424 1.0846 2.2921 0.7373 0.9123 0.8638 0.9480 1.0566 1.3463 1.5126 0.9683 1.7163 2.0391 1.5048 1.9602 1.9848 2.1361 1.1026 1.1830 2.3327 1.7105 2.1223 1.5169 1.4265 2.0695 1.9091 1.8662 2.1662 1.7940 1.9340 1.7535 2.7596 1.7191 1.6560 1.7498 3.8961 11.4813 11.5097 17.5601 6.4008 6.3835 6.3957 6.2593 6.7517 6.7655 6.7807 6.9092 6.9482 6.9925 7.1718 7.2230 7.3076 7.3987
0.0381 0.0564 0.3308 0.1237 0.3400 5.2651 0.0234 0.8068 2.3248 4.6770 0.6539 1.1215 0.0337 0.0344 0.2977 4.3963 0.1837 0.5302 61.6183 0.4349 1.3080 0.2537 5.1760 2.1089 3.5855 0.4159 2.4436 1.7259 3.5478 0.0272 2.6571 0.3260 3.9016 1.6615 1.7353 1.1932 0.1304 0.3837 3.0278 2.7079 6.9500 1.8818 1.7738 38.6268 0.6840 0.8547 6.9217 1.1167 0.5123 0.5135 6.7269 1.5826 3.9495 3.2638 26.5577 4.3131 0.0975 1.1163 42.5385 48.3653 12.9560 47.1208 11.4355 43.1029 2.1677 61.0824 59.4592 44.9100 7.2187 3.0219 44.6508 41.1773
0.7568 1.0671 1.4794 0.6532 0.4085 8.8326 0.2691 5.7670 1.6093 5.0115 6.3860 7.3352 0.3329 4.3864 3.0739 1.3489 0.0578 1.6067 0.3844 16.1039 10.2719 0.1110 7.2777 4.4989 4.7734 2.4014 2.9432 5.5488 4.8505 0.0780 20.0467 2.0810 7.2829 2.8907 3.2569 0.2992 1.3768 8.5101 2.7608 0.9298 11.8407 10.0549 16.0275 28.6522 0.8216 5.5009 3.8861 2.3902 5.2467 16.3294 2.8782 26.7933 23.4556 2.5868 0.6856 17.8536 17.5033 89.5173 109.4631 31.8073 174.5329 179.8980 94.0910 40.5370 95.8158 103.5901 31.2747 73.6945 18.3172 129.4056 66.4062 272.9493
0.7497 0.7181 0.7422 0.5897 0.5958 0.7479 0.6326 0.2073 0.5230 0.4215 0.5688 0.6837 0.7468 0.6848 0.7494 0.3858 0.7326 0.2292 0.6236 0.1192 0.0809 0.6879 0.7119 0.3719 0.4526 0.7494 0.7454 0.5598 0.2141 0.6095 0.1081 0.7481 0.3299 0.7170 0.7216 0.7244 0.7490 0.7487 0.7496 0.4444 0.1343 0.7322 0.6764 0.4208 0.7432 0.4817 0.6683 0.5338 0.7452 0.5036 0.5779 0.7019 0.7328 0.7384 0.4725 0.6435 0.7493 0.2956 0.4007 0.3496 0.0290 0.0181 0.7417 0.6346 0.6290 0.5014 0.7499 0.2694 0.7498 0.5759 0.7496 0.1201
0.8570 0.8360 0.8520 0.7419 0.7467 0.8558 0.7750 0.3435 0.6868 0.5930 0.7251 0.8121 0.8550 0.8129 0.8568 0.5568 0.8457 0.3729 0.7682 0.2130 0.1496 0.8151 0.8317 0.5422 0.6232 0.8568 0.8541 0.7177 0.3526 0.7574 0.1951 0.8559 0.4961 0.8352 0.8383 0.8402 0.8565 0.8563 0.8569 0.6154 0.2368 0.8454 0.8070 0.5924 0.8527 0.6502 0.8012 0.6960 0.8540 0.6698 0.7325 0.8248 0.8458 0.8495 0.6418 0.7831 0.8567 0.4564 0.5721 0.5181 0.0563 0.0355 0.8517 0.7764 0.7723 0.6679 0.8571 0.4245 0.8570 0.7309 0.8569 0.2144
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
637.19385 3944.46992 4414.84069
0.99998 0.00449 -0.00357 -0.00448 0.99998 0.00412 0.00359 -0.00410 0.99999
1
0.13593 0.02196 0.01962
2.83233 0.45754 0.40879
26.18 77.47 186.85 235.97 298.68 360.42 384.04 497.97 572.44 665.02 686.55 762.13 787.86 852.23 919.59 1018.39 1116.31 1192.75 1208.79 1252.02 1284.12 1325.94 1363.79 1412.29 1418.01 1510.92 1534.64 1590.40 1596.38 1603.37 1621.28 1693.42 1724.72 1737.05 1743.41 1846.48 1853.17 1884.39 1890.44 1910.80 1917.91 1955.28 2031.76 2071.80 2104.21 2123.12 2195.93 2245.75 2329.82 2342.80 2347.28 2350.53 2362.77 2376.05 2386.93 2569.89 2609.53 2763.10 4585.31 4596.13 4600.08 4604.21 4637.55 4640.24 4665.28 4695.75 4703.62 4746.87 4814.83 4823.76 4843.38 4865.38
0.241554
0.251756
0.252700
0.204078
-462.323580
-462.313378
-462.312434
-462.361056
1.630790D-04
MUNgauss
RevisionA2.1
retrievium
05-Apr-2022
GDB_13 Smiles: CCC=C1CC2=CC=CC=C2C1
RHF
6-31G(d)
(6D,10F)
C1
158.109551
|X|Y|Z|
47.465063 19.756545 10.769700
21.615381
9
|36.858105|
|12.429199|36.858105|
|7.543273|12.647603|36.858105|
|5.295549|7.533803|14.434077|36.858105|
|3.905631|4.825871|7.568498|12.474280|36.858105|
|3.241675|3.889405|5.194239|7.968385|12.610261|36.858105|
|2.643926|3.037267|3.815756|5.077063|7.309274|13.745530|36.858105|
|2.346180|2.658025|3.157457|4.027742|4.964651|7.967212|13.752322|36.858105|
|2.406721|2.745819|3.154574|4.028385|4.467772|6.890866|7.915068|13.711909|36.858105|
|2.829146|3.323705|3.805687|5.079871|5.141229|7.920838|6.832433|7.915395|13.752303|36.858105|
|3.406788|4.180383|5.181492|7.973552|7.958675|13.749284|7.921484|6.891539|7.967437|13.745762|36.858105|
|4.499492|6.085668|7.490498|12.478398|7.643479|7.948717|5.137895|4.466714|4.965069|7.312769|12.603306|36.858105|
|17.545726|8.766053|5.494797|4.224698|3.243721|2.802134|2.337596|2.118352|2.196095|2.565842|2.989402|3.855623|0.500000|
|17.551694|8.771514|6.799952|5.305050|3.981413|3.379538|2.757291|2.456543|2.530429|2.982897|3.579547|4.663032|0.301002|0.500000|
|17.539010|8.762140|6.857514|4.776202|3.768230|3.051656|2.534358|2.226585|2.238244|2.569360|3.081802|3.872209|0.301622|0.301745|0.500000|
|8.846880|17.563829|8.893449|7.114862|4.532824|3.932377|3.059564|2.745185|2.927104|3.657598|4.530049|7.064247|0.212249|0.210816|0.172880|0.500000|
|8.872088|17.498137|8.955972|5.946816|4.209875|3.432678|2.757807|2.431631|2.496953|2.962353|3.623631|4.949991|0.213790|0.173171|0.210754|0.304140|0.500000|
|6.717169|8.679166|17.624360|9.237197|7.047289|4.639748|3.590674|2.934612|2.843483|3.283839|4.303554|5.444173|0.138259|0.165713|0.199271|0.171927|0.208543|0.500000|
|3.541794|4.401605|6.595579|8.764067|17.519477|8.822653|6.414028|4.485858|3.962695|4.369481|6.108905|5.934773|0.083288|0.096719|0.097313|0.112891|0.113341|0.186324|0.500000|
|3.873819|4.437264|6.703832|8.756013|17.532542|8.797956|6.453638|4.490919|3.948912|4.335697|6.038668|5.835818|0.088528|0.112527|0.107132|0.112678|0.106891|0.192649|0.303060|0.500000|
|2.487190|2.807269|3.533147|4.456538|6.614309|8.883268|17.695646|8.906870|5.632357|4.929227|5.631143|4.195601|0.061108|0.071600|0.067583|0.076809|0.071756|0.096255|0.175697|0.178329|0.500000|
|2.083853|2.319965|2.708557|3.315879|4.026479|5.656938|8.920195|17.710469|8.909638|5.638779|4.961092|3.567700|0.052735|0.060435|0.055476|0.066067|0.059663|0.071297|0.104919|0.105224|0.214980|0.500000|
|2.160089|2.425087|2.705353|3.316534|3.568406|4.960751|5.638613|8.909426|17.710564|8.920069|5.657005|4.027285|0.055552|0.063003|0.055891|0.072083|0.061911|0.068349|0.090199|0.089924|0.124024|0.215294|0.500000|
|2.778395|3.240922|3.519012|4.459899|4.198357|5.630791|4.929192|5.632468|8.906915|17.695183|8.882936|6.620652|0.071367|0.081354|0.069129|0.102155|0.080596|0.083689|0.101605|0.100769|0.107091|0.124027|0.214980|0.500000|
|4.872448|6.132159|6.609169|8.746090|5.835113|6.038702|4.337446|3.952400|4.497071|6.466468|8.806710|17.531554|0.117122|0.148543|0.111830|0.211853|0.132631|0.136115|0.128456|0.139172|0.100784|0.089993|0.105366|0.178757|0.500000|
|4.225083|5.949540|6.512674|8.753829|5.929264|6.099665|4.365535|3.961762|4.487866|6.421834|8.820590|17.518493|0.104636|0.115944|0.100721|0.204141|0.144026|0.135092|0.144443|0.128404|0.101501|0.090179|0.104989|0.176113|0.303221|0.500000|
462.264256
-2357.589866
859.712400
-67.390859
-1103.004068
640.438932
-462.565136
2.000651
4037FFFFFFFFFFFD
41911B45ABFFFFFC
412975FC88EE23B3
40C35A7FFFFFFFFF
C008000000000000
415CB0EF7FFFFFFF