GENERAL INFO
Title:
a_alkoxide
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21561
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Garay Ruiz, Diego
Formula:
C8H12BrO2
Calculation type:
Geometry optimization Minimum
Method(s):
RB97D3 - Grimme-D3(BJ)
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
-1 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Butanone
Eps= 18.246000
Eps(inf)= 1.901089
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3037.88878912
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0530
1.6050
-4.4923
5.6637
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.8852
-90.9032
-96.5258
-4.2299
7.7886
1.8348
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3037.88878912
Eh
Zero-point correction
0.183240
Eh
Thermal correction to Energy
0.194060
Eh
Thermal correction to Enthalpy
0.195005
Eh
Thermal correction to Gibbs Free Energy
0.146441
Eh
Sum of electronic and zero-point Energies
-3037.705549
Eh
Sum of electronic and thermal Energies
-3037.694729
Eh
Sum of electronic and thermal Enthalpies
-3037.693784
Eh
Sum of electronic and thermal Free Energies
-3037.742348
Eh
IR spectrum
Selected frequency:
.... select ....
Base
89.9381
112.3263
142.1180
144.3620
195.1488
229.1393
251.8041
279.9936
297.1835
359.8756
383.4938
431.1402
501.2815
527.1406
620.5890
636.1643
650.6945
745.6278
758.6476
794.5666
832.1322
881.0155
921.1745
947.7793
951.7030
971.6544
988.6864
1012.6928
1027.1576
1065.9492
1087.4323
1114.1606
1143.0452
1168.8620
1208.3422
1214.6424
1232.8985
1245.5091
1267.9369
1293.7485
1312.9890
1327.1169
1332.1004
1358.1542
1366.5824
1393.7741
1419.6252
1440.3856
1461.5419
1583.3805
1674.2667
2464.1307
2580.3795
2917.2548
2937.4691
2953.0083
2973.6212
2981.0096
3011.2262
3015.6155
3050.9119
3059.7190
3091.1399
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0530
1.6050
-4.4923
5.6637
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.8852
-90.9032
-96.5257
-4.2299
7.7886
1.8348
Report data
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