GENERAL INFO
Title:
Int5j
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5498
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
de Orbe, M. Elena
Formula:
C 19 H 23 Au 1 P 1
Calculation type:
Geometry optimization Minimum
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 (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1214.21709232
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5008
4.8704
2.8828
6.6549
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.2866
-121.4955
-118.1939
18.5937
20.1977
6.1466
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1214.21709232
Eh
Zero-point correction
0.362660
Eh
Thermal correction to Energy
0.386126
Eh
Thermal correction to Enthalpy
0.387070
Eh
Thermal correction to Gibbs Free Energy
0.304477
Eh
Sum of electronic and zero-point Energies
-1213.854432
Eh
Sum of electronic and thermal Energies
-1213.830967
Eh
Sum of electronic and thermal Enthalpies
-1213.830023
Eh
Sum of electronic and thermal Free Energies
-1213.912615
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.8180
16.3863
26.7623
34.3306
42.6206
46.4449
59.1268
68.2204
103.7163
125.8730
135.2796
146.1482
154.0546
166.1936
177.7994
188.0124
194.3254
202.6261
241.2028
246.5781
262.5655
307.9066
337.8273
338.4821
403.5805
405.8325
414.6421
425.7382
466.0298
509.8899
542.9795
596.8453
608.3858
619.1498
625.2449
653.7390
679.0575
696.9397
700.3888
766.1907
771.8522
772.3128
776.1100
791.8535
793.7260
826.1126
844.7205
851.4121
852.8865
858.7974
864.9824
922.3727
931.6583
957.5209
959.7515
960.3974
964.1884
968.9960
989.9299
997.8005
1003.8233
1005.7036
1015.0197
1022.3694
1026.8649
1053.3863
1054.1594
1101.9923
1111.5497
1113.8112
1143.9672
1152.1214
1169.4361
1184.8872
1191.1171
1219.0405
1221.2059
1271.5039
1296.5917
1308.8566
1314.7689
1318.7043
1331.5339
1332.7957
1350.2170
1365.2607
1391.6859
1418.0779
1419.3569
1422.3762
1426.9554
1428.7131
1434.0401
1441.8982
1477.3781
1488.3568
1524.4358
1527.6732
1568.6574
1633.8120
1642.4580
1660.9481
1664.3954
3040.6697
3043.5625
3044.2521
3117.4634
3139.3214
3140.9860
3142.9241
3143.0642
3143.6371
3149.3325
3151.5817
3153.9379
3155.2932
3174.6084
3186.0074
3189.3115
3190.5137
3194.6110
3198.4510
3199.7651
3206.1757
3209.0781
3215.6392
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5008
4.8704
2.8828
6.6549
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-61.2866
-121.4955
-118.1939
18.5937
20.1976
6.1467
Report data
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