GENERAL INFO
Title:
b2_alk
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21542
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:
-3037.87821618
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8005
4.1632
-3.2522
5.3432
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.6179
-94.3243
-93.0098
2.1215
-5.7318
1.5599
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3037.87821618
Eh
Zero-point correction
0.183318
Eh
Thermal correction to Energy
0.195023
Eh
Thermal correction to Enthalpy
0.195967
Eh
Thermal correction to Gibbs Free Energy
0.143268
Eh
Sum of electronic and zero-point Energies
-3037.694898
Eh
Sum of electronic and thermal Energies
-3037.683193
Eh
Sum of electronic and thermal Enthalpies
-3037.682249
Eh
Sum of electronic and thermal Free Energies
-3037.734948
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.1641
64.4837
103.9565
130.6370
176.1830
195.3884
228.4065
261.8148
290.3444
317.6188
370.9859
412.3773
473.0969
481.3649
513.8172
551.7933
595.9676
627.3222
718.4218
758.1457
833.0836
873.7214
895.8077
930.6247
941.2598
951.7900
994.2046
1005.5475
1014.0339
1051.5782
1073.3274
1085.5579
1158.4723
1168.4279
1183.9166
1203.9993
1231.1328
1235.2949
1280.8508
1287.1918
1298.3905
1312.2529
1318.8893
1327.9655
1364.6073
1379.6332
1386.0602
1427.3696
1444.3804
1464.6220
1666.0344
2602.9392
2957.1852
2962.8461
2966.7164
2990.8692
3001.7634
3014.2054
3031.7025
3064.4733
3081.7624
3092.9003
3627.5727
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8005
4.1632
-3.2522
5.3432
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.6178
-94.3243
-93.0098
2.1215
-5.7318
1.5599
Report data
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