GENERAL INFO
Title:
TS_J_K_don
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/216104
Program:
Gaussian 16 ES64L-G16RevA.03
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:
-1676.62082201
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.8562
-0.7638
-0.1320
6.8999
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-208.5659
-188.4202
-198.2651
6.1003
-8.3213
-1.7368
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1676.62082201
Eh
Zero-point correction
0.425790
Eh
Thermal correction to Energy
0.459813
Eh
Thermal correction to Enthalpy
0.460758
Eh
Thermal correction to Gibbs Free Energy
0.356040
Eh
Sum of electronic and zero-point Energies
-1676.195032
Eh
Sum of electronic and thermal Energies
-1676.161009
Eh
Sum of electronic and thermal Enthalpies
-1676.160064
Eh
Sum of electronic and thermal Free Energies
-1676.264783
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-568.2232
15.7941
28.7609
31.0617
33.3906
35.0665
43.0102
47.3338
50.3014
56.4807
61.2637
66.0178
67.0494
69.0849
75.9251
93.4665
113.1581
125.8783
136.4347
145.1357
157.5134
161.3955
175.4792
202.4351
210.4720
216.7340
232.3964
234.9001
242.8970
243.8120
247.0073
268.5111
288.8456
289.9193
297.0420
307.5949
319.3505
322.4420
339.5089
350.1713
375.6803
379.6792
384.4364
413.5352
432.3118
435.6997
518.5382
539.0727
576.1283
579.4030
589.2069
593.1732
610.3061
612.1675
624.6156
625.7907
627.8001
628.9409
639.7255
662.7186
713.3858
714.3779
722.7433
731.2828
737.8164
739.6462
760.2294
800.0302
818.2513
860.1531
866.2746
883.7414
894.5604
940.9760
945.2029
977.5759
978.3170
987.1874
991.5636
991.8467
1005.6890
1009.8300
1015.8020
1020.0366
1028.3108
1029.0728
1029.4568
1030.9901
1033.1691
1034.7310
1046.9159
1052.0456
1052.2223
1054.1213
1054.3688
1055.5113
1065.6732
1111.2460
1173.2812
1199.9093
1214.3874
1238.2888
1242.9522
1260.7753
1319.2321
1331.9912
1359.6605
1360.1476
1361.2251
1363.9087
1381.4250
1395.4712
1401.8725
1437.5600
1438.4246
1438.5173
1439.4844
1452.4357
1453.4422
1453.8804
1454.2602
1463.3857
1483.1565
1493.2570
1500.6596
1502.5839
1504.1489
1516.0198
1535.1441
1631.7769
1636.6181
1637.0049
1654.9613
1660.0943
1684.7635
1709.1415
1714.2295
1726.0150
2264.2162
3089.6403
3089.9562
3090.0555
3090.5879
3179.7890
3180.4647
3180.9174
3181.9201
3189.6611
3193.0804
3203.5060
3206.5486
3216.2928
3216.9734
3219.9290
3219.9927
3221.0416
3221.2283
3221.4683
3226.3273
3238.4137
3243.5539
3253.0112
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.8562
-0.7638
-0.1320
6.8999
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-208.5659
-188.4202
-198.2651
6.1003
-8.3213
-1.7368
Report data
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