GENERAL INFO
Title:
am_hemicarb
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21548
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Garay Ruiz, Diego
Formula:
C9H12BrO4
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:
-3226.45200875
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.1728
0.5480
0.3398
13.1886
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.4092
-107.5840
-104.4555
-0.4033
1.1736
5.2300
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3226.45200875
Eh
Zero-point correction
0.200123
Eh
Thermal correction to Energy
0.213934
Eh
Thermal correction to Enthalpy
0.214878
Eh
Thermal correction to Gibbs Free Energy
0.158444
Eh
Sum of electronic and zero-point Energies
-3226.251886
Eh
Sum of electronic and thermal Energies
-3226.238075
Eh
Sum of electronic and thermal Enthalpies
-3226.237131
Eh
Sum of electronic and thermal Free Energies
-3226.293565
Eh
IR spectrum
Selected frequency:
.... select ....
Base
42.3452
62.2359
83.7669
96.7580
117.7927
141.7753
185.0637
201.7064
216.0820
250.7001
288.1479
329.6151
348.1928
380.7155
397.6902
499.0475
512.1610
532.1187
562.1564
593.0993
617.6814
681.7816
706.1820
723.6151
741.0398
758.6655
763.4838
818.0230
868.6769
891.0512
944.6736
960.4890
978.9394
990.0061
1003.4322
1018.0544
1065.7613
1089.3788
1147.8186
1156.0128
1184.2547
1208.5327
1231.8137
1241.7591
1249.8185
1272.1788
1295.8316
1306.5395
1310.7840
1338.4116
1342.0158
1375.5768
1379.8927
1390.6050
1435.9625
1445.7241
1466.1166
1473.2044
1669.5634
1824.6009
2906.5956
2971.7896
2983.6422
2996.0827
3015.8304
3016.7543
3031.0291
3045.7678
3069.3161
3069.5889
3093.6183
3434.6281
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.1728
0.5480
0.3398
13.1886
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.4091
-107.5840
-104.4555
-0.4033
1.1736
5.2300
Report data
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