GENERAL INFO
Title:
C2aiso
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/88217
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C21H24AuNO2P
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
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
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1496.91133965
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3435
-0.6433
5.8617
6.3455
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.2913
-154.0271
-59.8851
8.8405
13.4446
4.5172
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1496.91133965
Eh
Zero-point correction
0.405606
Eh
Thermal correction to Energy
0.432211
Eh
Thermal correction to Enthalpy
0.433155
Eh
Thermal correction to Gibbs Free Energy
0.346191
Eh
Sum of electronic and zero-point Energies
-1496.505733
Eh
Sum of electronic and thermal Energies
-1496.479129
Eh
Sum of electronic and thermal Enthalpies
-1496.478185
Eh
Sum of electronic and thermal Free Energies
-1496.565148
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.4942
26.6357
27.8384
39.8225
47.5734
56.3163
65.7397
70.2764
89.2171
102.8767
130.9646
137.1831
146.4336
159.2800
177.0751
183.9791
184.3351
192.2786
209.2734
217.7277
224.0185
232.8852
248.7769
253.0326
277.6707
307.4541
338.7296
343.5757
344.6400
376.9733
413.7444
415.4510
422.5684
474.6779
495.7565
543.0183
548.0545
604.1131
622.6115
630.2768
641.6718
666.6278
672.6040
676.6141
695.6024
711.7210
715.7052
729.9121
739.0525
740.2300
749.4263
772.1756
799.4793
818.3923
823.1968
839.1161
866.2505
872.5051
882.3743
884.0144
892.8657
913.3902
930.5488
943.3642
948.4751
973.8491
981.2700
984.2531
987.1476
988.9546
999.3792
1000.7998
1004.7722
1008.0691
1017.2628
1017.7164
1018.6812
1059.0923
1064.2063
1103.8426
1126.6040
1131.2441
1156.6181
1168.0175
1200.2735
1207.3127
1216.9337
1222.6573
1229.5457
1245.4687
1267.5432
1312.7182
1321.7336
1351.4878
1351.9549
1352.3291
1364.1628
1372.8365
1374.0924
1374.8228
1382.8015
1399.5660
1462.9232
1474.7247
1477.2901
1478.2154
1485.7867
1488.0346
1497.8040
1498.0844
1505.7073
1536.6318
1545.0549
1607.1847
1624.7679
1638.7142
1642.5566
1657.0274
1660.6805
1870.6034
3060.2694
3061.5762
3062.1391
3064.1266
3145.0092
3146.5911
3147.2418
3148.2842
3153.8158
3154.2346
3155.5670
3173.7774
3193.3278
3195.1305
3205.0060
3214.6051
3217.1601
3218.6226
3223.0826
3230.8378
3237.3243
3250.0335
3252.2487
3308.1825
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3435
-0.6433
5.8617
6.3455
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-165.2912
-154.0271
-59.8851
8.8405
13.4446
4.5172
Report data
This HTML file