GENERAL INFO
Title:
/Ru-PMe-OAc-Cl TS-I4m-I5m
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/10031
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Fondevila, Adiran J. De Aguirre
Formula:
C25H34O3P2Ru
Calculation type:
Geometry optimization TS
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Toluene
Eps= 2.374100
Eps(inf)= 2.238315
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1976.15000511
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3820
-0.1137
-2.1286
2.5404
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-211.2955
-190.3742
-220.4304
-1.2629
16.5098
1.9520
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1976.15000511
Eh
Zero-point correction
0.529074
Eh
Thermal correction to Energy
0.566294
Eh
Thermal correction to Enthalpy
0.567238
Eh
Thermal correction to Gibbs Free Energy
0.458210
Eh
Sum of electronic and zero-point Energies
-1975.620931
Eh
Sum of electronic and thermal Energies
-1975.583712
Eh
Sum of electronic and thermal Enthalpies
-1975.582767
Eh
Sum of electronic and thermal Free Energies
-1975.691795
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-993.9869
19.9632
25.0447
26.5664
38.5143
45.3621
48.1315
50.1671
51.8828
54.1849
69.2801
78.9111
87.3035
91.5119
100.9610
107.8264
117.6998
130.6499
134.4865
136.9174
150.1557
169.4619
181.1461
187.9508
190.3886
202.5493
204.0204
207.1956
213.3007
218.3665
233.8155
239.6398
243.6807
246.1885
252.9488
257.5370
267.1375
272.9016
274.6498
281.1860
286.2735
290.4563
298.7380
314.6563
360.2155
364.1963
370.0585
402.5314
419.8291
420.6772
424.4065
512.5601
516.9088
538.6543
551.9909
561.7672
577.1744
605.6148
623.5332
631.0595
636.4264
640.8459
644.2115
694.6260
695.7767
699.0272
714.1590
718.1868
723.6665
755.9128
757.2034
758.7844
761.3507
762.3676
795.6158
813.3730
824.8928
826.7043
841.9773
847.5021
874.0104
885.1777
887.3447
889.5275
894.7447
897.2034
938.6993
952.9310
963.1516
985.6203
986.8810
989.0110
992.3161
996.5674
1004.1035
1005.7801
1013.3201
1018.9225
1021.4620
1023.8437
1025.1357
1036.4228
1058.0174
1066.9213
1069.5160
1087.7245
1116.9483
1123.4973
1134.1696
1192.5111
1202.9310
1217.3709
1222.4437
1236.3539
1249.0850
1250.6664
1291.8066
1328.9801
1337.8978
1356.0246
1360.7720
1363.0991
1366.8613
1367.9669
1374.8098
1377.5674
1380.9690
1383.0751
1414.5510
1473.4303
1476.7931
1481.3522
1485.2511
1487.2676
1488.1109
1488.2911
1491.3116
1493.6059
1498.0839
1498.4445
1499.4792
1500.5658
1502.0959
1506.6535
1513.9540
1531.9321
1552.0111
1553.4318
1643.9125
1657.0519
1671.1392
1685.0511
1687.2833
1704.2018
2021.1313
2196.5674
3073.0613
3073.6121
3073.7980
3073.9864
3074.7292
3079.8944
3082.5258
3084.9638
3137.5911
3159.0661
3159.4531
3159.8927
3160.0691
3160.8276
3161.5945
3167.6438
3171.8261
3176.0334
3177.9763
3178.6567
3180.0009
3185.3716
3194.3415
3194.9515
3202.0682
3211.2032
3212.7082
3217.8999
3219.0427
3227.5568
3233.1934
3234.1336
3240.3324
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3820
-0.1137
-2.1286
2.5404
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-211.2955
-190.3742
-220.4304
-1.2629
16.5098
1.9520
Report data
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