GENERAL INFO
Title:
TS_C_D_don
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216111
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Laconsay, Croix
Formula:
C22H24O8Rh2
Calculation type:
Geometry optimization TS
Method(s):
RPW6B95
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1676.61459628
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.8370
2.6098
-0.2558
6.3990
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-212.5138
-194.9621
-190.4790
-5.9129
2.8004
1.8337
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1676.61459628
Eh
Zero-point correction
0.428249
Eh
Thermal correction to Energy
0.461382
Eh
Thermal correction to Enthalpy
0.462326
Eh
Thermal correction to Gibbs Free Energy
0.362002
Eh
Sum of electronic and zero-point Energies
-1676.186347
Eh
Sum of electronic and thermal Energies
-1676.153215
Eh
Sum of electronic and thermal Enthalpies
-1676.152271
Eh
Sum of electronic and thermal Free Energies
-1676.252594
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-264.2481
16.0800
30.0361
33.0813
48.4444
54.1546
57.1055
59.3413
64.4269
65.6519
73.1590
74.4349
84.9107
89.7203
105.6977
122.5431
125.3424
142.3825
146.9726
152.9936
174.8165
176.1684
199.0863
203.4784
215.0084
227.8094
230.8764
242.2823
245.5877
250.0474
268.3724
291.6964
293.2732
298.8742
305.4181
321.0746
323.7166
325.0307
337.9118
359.9965
376.2426
382.7903
391.0925
420.1829
422.4552
468.7179
525.9464
575.6390
576.2756
588.3633
592.4283
611.5144
612.9154
615.8623
625.0991
625.7564
627.6500
628.2580
679.3752
712.8063
713.9676
719.3670
730.8589
732.1395
738.0687
741.6574
779.6644
817.9040
860.7048
864.3440
876.0898
899.1880
945.3173
952.6631
965.8468
973.1768
977.5053
978.6694
980.2563
987.5330
992.1661
1008.1019
1010.6323
1014.5298
1018.5203
1027.8158
1027.9206
1028.7408
1032.7022
1035.3685
1039.2054
1051.3065
1052.5580
1053.1745
1053.7716
1055.9860
1067.0832
1117.2786
1130.4396
1143.8253
1172.9574
1198.0611
1204.0542
1251.2203
1268.5014
1305.2562
1333.8233
1340.5976
1359.1247
1359.4457
1360.6696
1363.8480
1381.7496
1390.0316
1437.7602
1438.4555
1438.5490
1439.4260
1452.6391
1453.5933
1454.1115
1454.5537
1461.4373
1486.0659
1502.0272
1502.9965
1507.5746
1517.7379
1531.5222
1539.6287
1635.9587
1638.4640
1652.7049
1658.4761
1660.9320
1682.2659
1702.7888
1726.1306
3088.1462
3089.3928
3089.6456
3090.1032
3126.2659
3178.0824
3179.6001
3180.2076
3181.2873
3201.0338
3211.2569
3213.9514
3219.1590
3219.8351
3219.9858
3220.1790
3220.6558
3220.7129
3233.5121
3234.4068
3240.8834
3243.4843
3257.7767
3262.6364
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.8370
2.6098
-0.2558
6.3990
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-212.5138
-194.9621
-190.4790
-5.9129
2.8004
1.8337
Report data
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