GENERAL INFO
Title:
TS_56d_CONCERTED
Browse item:
https://iochem.udg.edu:8443/browse/handle/100/819
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Artigas, Albert
Formula:
C 73 H 6
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2785.22292762
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.9071
-1.5055
-1.1054
6.1954
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-357.6633
-401.8506
-401.5226
8.3101
5.8155
1.5127
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2785.22292762
Eh
Zero-point correction
0.517449
Eh
Thermal correction to Energy
0.546556
Eh
Thermal correction to Enthalpy
0.547500
Eh
Thermal correction to Gibbs Free Energy
0.466238
Eh
Sum of electronic and zero-point Energies
-2784.705479
Eh
Sum of electronic and thermal Energies
-2784.676372
Eh
Sum of electronic and thermal Enthalpies
-2784.675428
Eh
Sum of electronic and thermal Free Energies
-2784.756689
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-317.4286
55.0585
63.0356
76.4756
120.9800
203.4248
221.9721
224.7632
233.7061
250.1656
253.9196
294.0474
310.8408
312.1449
316.8712
321.0953
328.1706
333.1974
344.9793
364.9162
373.1240
375.2394
386.6802
391.1543
403.3554
410.1021
410.9255
414.3191
415.4265
423.1941
429.6666
437.1470
448.6614
466.9982
478.0823
481.7124
489.1368
495.0178
501.3426
503.3576
504.6858
510.8634
515.9505
516.2646
529.9151
536.0182
537.4191
538.5059
540.9014
542.3772
548.9604
549.8253
554.9709
558.3822
567.8673
572.4923
579.9055
582.9607
587.7211
623.4859
627.9880
636.8394
645.5591
649.9643
652.2652
660.7160
665.7157
668.2788
674.6897
680.6705
683.0929
690.7118
691.8709
699.2323
702.7126
708.6008
711.1747
715.6978
718.5776
719.4187
720.8966
723.6924
726.9703
729.8652
733.6863
736.3750
737.9022
740.7385
741.8889
743.7117
745.2120
746.8786
747.3362
748.5027
751.0147
752.1278
753.6697
756.2072
759.2714
762.2810
763.4622
766.7651
770.9466
779.0945
789.3517
791.7617
794.5121
795.7043
805.0957
812.8503
815.7907
836.1873
845.3534
850.4751
863.2487
896.0403
899.0755
913.5120
925.7044
933.3519
940.7038
951.5368
953.5333
959.6061
963.9779
965.1954
968.2802
973.7567
998.7853
1057.5012
1068.4812
1078.8462
1083.6776
1088.6245
1094.7362
1097.7758
1101.3910
1102.0072
1104.2779
1117.2826
1127.5929
1130.8855
1154.3572
1166.9098
1178.9296
1181.7214
1188.9566
1189.8892
1196.0272
1198.6567
1210.5860
1216.1001
1228.6076
1231.4875
1238.2109
1249.8582
1255.1150
1256.9210
1265.0690
1271.0308
1275.4262
1289.4998
1292.6530
1296.7138
1299.2341
1305.7142
1307.1622
1309.0306
1325.5791
1326.2269
1331.8000
1333.2381
1334.1769
1343.4354
1345.7192
1350.4481
1352.1163
1356.5814
1364.2589
1365.3268
1372.1783
1374.5773
1378.6073
1383.4800
1392.1704
1397.0245
1407.8987
1414.1266
1421.7879
1430.6904
1436.8767
1441.3000
1446.2709
1448.5069
1452.5081
1458.5348
1462.2305
1463.8962
1470.0244
1471.2661
1479.5284
1482.4371
1483.3610
1490.6818
1493.2289
1507.3578
1512.6819
1521.1749
1526.3639
1532.0869
1540.2133
1542.8772
1545.8523
1556.7271
1559.5176
1568.4875
1571.5801
1575.3939
1593.9223
1598.0395
1601.7621
1606.6617
1608.1189
1617.0926
1629.4665
3014.2496
3118.3325
3219.3760
3230.3547
3243.7507
3253.7033
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.9074
-1.5056
-1.1052
6.1956
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-357.6632
-401.8509
-401.5226
8.3100
5.8155
1.5126
Report data
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