GENERAL INFO
Title:
Int4g
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5407
Program:
Gaussian 09 EM64L-G09RevA.02
Author:
de Orbe, M. Elena
Formula:
C 17 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
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1137.99647206
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.5145
-1.1053
2.7506
5.4008
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.6315
-124.5926
-108.3894
0.0077
4.7170
-3.1033
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1137.99647206
Eh
Zero-point correction
0.347529
Eh
Thermal correction to Energy
0.370650
Eh
Thermal correction to Enthalpy
0.371594
Eh
Thermal correction to Gibbs Free Energy
0.294923
Eh
Sum of electronic and zero-point Energies
-1137.648943
Eh
Sum of electronic and thermal Energies
-1137.625822
Eh
Sum of electronic and thermal Enthalpies
-1137.624878
Eh
Sum of electronic and thermal Free Energies
-1137.701549
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.6977
50.9351
54.3496
56.4152
63.4337
90.0238
102.8242
113.7171
125.4367
143.1205
150.9855
163.8087
172.7711
186.0905
189.5969
218.5859
232.0063
235.6498
247.3330
258.3598
265.5878
276.7074
313.4433
334.2477
341.0619
345.8844
392.1569
398.5193
417.4634
436.5893
451.1508
481.3157
517.3718
539.1911
553.2801
595.9448
628.5855
657.1522
700.2681
716.1386
729.9572
771.0048
774.0365
779.6611
780.7317
797.5678
812.7100
852.0474
858.3806
863.9158
915.7848
931.0862
936.8287
959.0340
964.5117
970.3153
971.8716
979.2413
1000.5950
1005.4436
1015.7132
1036.6904
1047.8201
1061.1494
1070.8784
1098.6306
1102.1223
1129.3351
1163.5669
1186.7690
1253.8363
1305.4624
1318.8631
1321.9313
1324.8753
1337.4005
1359.5598
1382.7295
1413.7549
1416.8200
1421.2172
1426.2021
1427.9762
1433.3844
1436.1143
1445.1683
1447.2133
1463.0266
1464.5513
1472.7272
1480.0975
1484.0872
1515.7614
1531.0038
1645.0814
1662.8274
2127.4555
3040.4032
3044.4603
3044.6982
3046.6061
3049.3130
3118.1818
3122.6758
3132.0886
3138.0170
3144.6016
3145.5987
3151.4156
3154.8273
3157.3875
3163.9247
3168.0391
3176.4696
3182.8617
3184.7526
3193.2159
3204.9924
3228.7994
3421.3835
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.5145
-1.1053
2.7506
5.4008
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.6315
-124.5926
-108.3894
0.0077
4.7170
-3.1033
Report data
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