GENERAL INFO
Title:
Int11
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5502
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
de Orbe, M. Elena
Formula:
C 20 H 25 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:
-1253.49220973
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.0764
8.4446
6.5502
16.8881
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.3960
-110.7057
-136.1412
-14.7070
-18.3849
10.3837
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1253.49220973
Eh
Zero-point correction
0.391384
Eh
Thermal correction to Energy
0.415816
Eh
Thermal correction to Enthalpy
0.416760
Eh
Thermal correction to Gibbs Free Energy
0.335293
Eh
Sum of electronic and zero-point Energies
-1253.100826
Eh
Sum of electronic and thermal Energies
-1253.076394
Eh
Sum of electronic and thermal Enthalpies
-1253.075449
Eh
Sum of electronic and thermal Free Energies
-1253.156917
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.7028
32.2479
35.7305
51.2164
62.7842
73.9205
77.6089
87.9733
100.8061
105.5250
135.1448
150.5923
157.2464
176.3751
184.1682
197.1897
204.2458
218.7845
245.6709
255.7310
258.9744
265.8965
282.2612
304.1159
330.9904
339.5447
391.3025
398.3583
407.7253
413.3632
428.0634
473.6176
525.7901
533.4406
548.0067
615.9829
618.8156
625.7617
679.6020
686.0954
695.7126
706.1603
758.0048
760.2225
763.4835
767.1954
782.1532
797.9287
839.5905
844.1493
849.1747
854.2821
857.1178
871.1963
895.9029
925.6476
936.8283
962.2896
966.5070
968.9337
970.4490
970.6271
989.2750
996.9510
997.8506
999.8699
1003.9374
1015.2037
1021.3329
1050.2350
1058.7185
1093.0134
1105.4843
1118.7038
1157.0135
1165.4506
1172.9264
1188.7086
1193.3008
1211.2912
1251.1839
1267.8699
1316.0127
1324.5188
1327.4564
1335.8483
1338.3228
1354.2457
1365.7946
1375.8669
1389.5430
1404.1286
1420.5604
1424.0383
1431.5958
1433.8519
1438.1216
1441.6357
1446.8986
1456.3208
1473.8596
1475.0045
1489.6145
1526.2250
1530.4744
1621.9070
1628.3424
1650.9256
1652.3894
1667.5039
2984.9547
3017.8065
3039.9931
3043.5428
3049.0220
3105.9577
3119.5023
3129.3943
3137.7390
3141.8795
3142.8616
3147.5641
3154.8666
3167.6109
3177.0096
3181.3182
3183.0185
3189.8026
3194.8306
3195.1545
3201.8443
3202.8855
3207.2155
3216.0376
3224.5695
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.0764
8.4446
6.5502
16.8881
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.3961
-110.7057
-136.1413
-14.7071
-18.3848
10.3837
Report data
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