GENERAL INFO
Title:
Z-D3
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/60631
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C15H25AuO4P
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:
-1364.63864861
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0893
-5.6851
2.6905
6.3832
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.8853
-119.3717
-108.9706
-5.0517
-0.0143
0.0471
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1364.63864861
Eh
Zero-point correction
0.383168
Eh
Thermal correction to Energy
0.410060
Eh
Thermal correction to Enthalpy
0.411004
Eh
Thermal correction to Gibbs Free Energy
0.323942
Eh
Sum of electronic and zero-point Energies
-1364.255481
Eh
Sum of electronic and thermal Energies
-1364.228589
Eh
Sum of electronic and thermal Enthalpies
-1364.227645
Eh
Sum of electronic and thermal Free Energies
-1364.314707
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.9469
34.8148
43.0040
46.9379
53.1222
62.1047
66.2987
75.1651
88.9157
98.5941
131.0701
137.6970
144.6577
160.9578
162.4220
165.7873
173.4538
178.7289
189.3140
195.1366
197.6884
206.5320
213.7091
230.0210
240.2265
243.7351
258.0260
280.8843
301.9872
316.1005
337.5156
343.1202
354.1730
358.4254
396.7621
437.6059
466.0084
522.3900
546.0818
650.9495
667.1076
697.3184
740.3292
744.6572
748.6596
781.0603
807.8076
824.3126
832.1644
839.5313
866.4926
880.1856
891.8284
892.7556
907.7668
924.3123
955.7328
981.0673
988.4693
996.1625
999.6821
1005.4641
1018.2146
1034.3099
1064.4181
1087.8445
1099.0007
1108.2416
1130.8659
1181.3062
1182.2030
1194.6507
1214.3321
1218.5556
1220.4035
1249.6858
1288.0611
1300.1014
1316.9839
1323.3544
1351.5845
1354.0072
1354.7871
1372.7556
1397.4437
1429.9176
1463.6222
1470.3871
1477.3090
1479.4244
1485.1441
1489.1602
1489.4536
1490.6057
1493.6510
1498.5990
1500.0623
1506.4515
1506.7390
1508.1062
1512.2180
1512.3260
1518.8991
1592.0441
1678.1599
1775.8148
1817.3897
3050.0675
3058.2002
3061.5603
3063.8967
3067.1370
3067.6474
3081.1802
3081.6605
3113.5720
3114.0568
3139.4652
3150.9250
3153.2918
3154.2114
3154.2224
3159.8468
3161.4589
3161.5664
3170.0088
3173.7724
3175.3350
3196.9928
3197.6682
3200.7738
3221.2617
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0893
-5.6851
2.6905
6.3832
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.8853
-119.3717
-108.9706
-5.0517
-0.0143
0.0471
Report data
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