GENERAL INFO
Title:
F5
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/88142
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C8H17AuN2P
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:
-901.611333825
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3055
-2.4768
1.8050
3.8350
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.8930
-81.7189
-48.6969
0.6148
11.3690
-3.5590
JOB
|
Energies
Energy
Value
Units
SCF Done:
-901.611333825
Eh
Zero-point correction
0.245631
Eh
Thermal correction to Energy
0.261775
Eh
Thermal correction to Enthalpy
0.262719
Eh
Thermal correction to Gibbs Free Energy
0.199766
Eh
Sum of electronic and zero-point Energies
-901.365703
Eh
Sum of electronic and thermal Energies
-901.349559
Eh
Sum of electronic and thermal Enthalpies
-901.348615
Eh
Sum of electronic and thermal Free Energies
-901.411568
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.8308
36.3234
45.9854
67.0002
122.7113
144.3273
160.1419
163.5121
182.8522
185.4399
200.1311
204.4341
215.6034
247.6850
251.7042
268.8859
340.0145
344.1688
402.0674
433.3249
539.2982
605.9315
647.8746
666.8136
740.3867
741.9085
771.0549
819.9215
822.2682
877.4426
883.5903
886.7179
929.2708
953.8736
988.4623
991.1545
991.7698
995.8410
1000.6060
1050.1985
1119.5315
1156.6741
1168.6542
1189.7044
1229.2374
1331.4372
1345.8695
1351.3927
1352.9707
1373.2521
1386.2539
1426.9691
1469.2152
1472.8230
1476.2941
1477.8884
1484.4238
1485.4766
1490.9430
1497.9548
1502.3491
1520.5033
1569.6198
1696.5849
2973.6157
3062.2486
3063.8359
3064.4061
3101.6253
3134.7618
3138.4572
3148.8037
3150.1209
3150.6467
3157.1813
3158.0600
3159.2217
3186.6820
3200.6680
3210.0760
3238.6407
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3055
-2.4768
1.8050
3.8350
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.8930
-81.7189
-48.6969
0.6148
11.3691
-3.5590
Report data
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