GENERAL INFO
Title:
TS(2-4)h
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5406
Program:
Gaussian 09 EM64L-G09RevA.02
Author:
de Orbe, M. Elena
Formula:
C 17 H 23 Au 1 P 1
Calculation type:
Geometry optimization TS
Method(s):
RM06
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1137.96864593
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3727
-0.3202
6.9866
7.1274
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.2835
-112.9617
-85.1678
-4.1060
-24.5367
-15.7097
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1137.96864593
Eh
Zero-point correction
0.345077
Eh
Thermal correction to Energy
0.368995
Eh
Thermal correction to Enthalpy
0.369940
Eh
Thermal correction to Gibbs Free Energy
0.288751
Eh
Sum of electronic and zero-point Energies
-1137.623569
Eh
Sum of electronic and thermal Energies
-1137.599651
Eh
Sum of electronic and thermal Enthalpies
-1137.598706
Eh
Sum of electronic and thermal Free Energies
-1137.679895
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-362.2452
21.4720
34.8849
39.4629
43.4014
53.2028
54.8831
73.8429
83.8069
100.3221
119.3068
131.5968
151.0810
157.0737
171.2697
178.2548
200.1710
210.0241
221.3175
235.1688
241.9302
247.0509
253.0089
257.1456
282.4914
345.0761
346.7501
378.8648
396.6889
410.0516
438.8311
463.2065
468.5872
479.1595
550.7986
564.7429
584.1009
627.3442
696.1246
701.7929
704.4627
772.3190
775.9739
777.6344
783.7574
803.2222
806.0375
840.3826
857.4501
867.6397
872.5711
938.7717
944.3015
962.1515
964.7316
966.6814
971.2835
974.4629
980.6960
981.0563
991.6999
1007.4565
1010.6102
1038.2748
1054.2426
1082.9164
1084.3513
1101.3883
1158.7319
1180.0776
1303.0407
1317.9707
1319.7760
1321.9502
1327.2870
1340.0336
1363.3651
1391.3111
1403.4347
1412.6071
1420.7400
1427.8538
1431.6186
1432.4057
1436.0407
1446.1883
1450.0002
1452.0547
1469.2070
1472.7137
1478.5818
1522.9509
1630.6027
1641.7523
1659.2832
1818.4846
2269.4158
3029.4633
3034.6374
3042.1402
3044.6662
3045.6747
3097.9898
3103.5009
3143.6079
3144.5868
3145.3251
3146.3310
3148.1105
3155.5747
3155.9619
3156.5815
3158.0496
3191.5412
3197.5873
3202.5746
3209.6680
3214.6089
3217.5230
3255.1930
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3727
-0.3202
6.9866
7.1274
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.2834
-112.9617
-85.1678
-4.1060
-24.5367
-15.7097
Report data
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