GENERAL INFO
Title:
/Rh2(OAc)4_system TS5_Ph-trans-chair-out
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/315447
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Guo, Wentao
Formula:
C25H30O10Rh2
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
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1942.21898435
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.5411
3.9555
4.1133
11.9867
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-217.5858
-214.6855
-226.9248
-17.5456
9.9446
-0.9382
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1942.21898435
Eh
Zero-point correction
0.519801
Eh
Thermal correction to Energy
0.560592
Eh
Thermal correction to Enthalpy
0.561537
Eh
Thermal correction to Gibbs Free Energy
0.442614
Eh
Sum of electronic and zero-point Energies
-1941.699184
Eh
Sum of electronic and thermal Energies
-1941.658392
Eh
Sum of electronic and thermal Enthalpies
-1941.657448
Eh
Sum of electronic and thermal Free Energies
-1941.776371
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-164.6717
19.7964
27.5393
32.8281
33.1862
38.2163
38.5204
42.7881
43.9772
47.2783
57.3048
59.4107
62.4183
68.7687
71.3361
81.5605
86.8867
96.9745
107.6751
114.6321
118.9687
129.5634
135.1183
138.9001
148.4912
158.0144
163.6891
172.5993
181.5548
191.1780
197.7311
200.8236
211.3990
216.5685
223.4850
231.9724
236.9215
240.4123
241.7559
280.0692
284.0411
287.4787
290.2314
297.1169
303.9940
305.5231
315.7439
322.9701
332.5100
355.3054
357.5110
368.3319
412.3814
426.4357
474.1273
504.4249
511.0023
527.6776
545.4095
569.3057
572.0320
582.0740
582.2056
588.1537
608.3426
619.9830
622.4665
622.6507
630.6955
657.6633
680.8568
694.6786
695.6929
700.8172
703.8285
712.4662
719.3845
772.3346
799.6376
801.3357
846.1175
853.3441
864.7666
878.8076
900.6239
920.7565
928.4011
942.3095
949.9551
950.5419
959.4665
963.3773
977.8924
991.8463
995.6418
1001.9645
1004.2762
1011.5020
1013.6103
1026.0619
1034.2492
1052.1338
1052.7269
1053.0210
1053.8572
1054.2533
1057.4706
1072.0277
1073.0186
1073.5001
1073.8824
1104.8500
1119.9413
1177.9866
1188.0947
1199.9018
1200.6311
1204.5820
1221.8900
1222.2421
1224.6485
1253.5299
1286.4812
1327.9698
1345.7784
1369.1098
1372.9475
1377.1043
1379.9902
1393.4282
1396.9975
1397.6702
1398.1270
1402.9792
1425.1588
1448.5048
1448.6626
1449.7060
1455.7971
1476.0447
1479.0423
1479.3936
1482.4639
1484.9369
1485.8999
1487.8028
1495.3496
1496.2574
1497.2785
1497.7006
1498.4976
1504.1486
1505.5778
1517.5010
1543.7728
1563.5047
1565.9345
1568.1087
1597.0245
1606.9373
1633.7168
1647.8639
1653.9800
1659.4176
1731.2301
3009.9917
3028.9694
3059.9965
3067.1243
3067.5759
3068.7012
3069.1299
3074.0404
3134.4234
3135.5608
3136.1398
3136.1744
3153.0937
3155.5837
3173.2005
3173.7689
3173.8770
3175.7681
3181.8425
3186.7597
3187.1002
3190.5941
3194.1909
3201.4223
3204.8184
3206.2460
3214.7037
3221.2663
3232.1725
3257.3055
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.5411
3.9555
4.1133
11.9867
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-217.5859
-214.6855
-226.9248
-17.5456
9.9446
-0.9382
Report data
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