GENERAL INFO
Title:
ts_h_migr_a_am
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21544
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Garay Ruiz, Diego
Formula:
C8H12BrO2
Calculation type:
Geometry optimization TS
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:
-3037.88716540
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5854
2.9318
-3.7581
5.9644
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.7926
-92.1691
-95.1601
-5.3118
7.5452
2.8131
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3037.88716540
Eh
Zero-point correction
0.179743
Eh
Thermal correction to Energy
0.190158
Eh
Thermal correction to Enthalpy
0.191102
Eh
Thermal correction to Gibbs Free Energy
0.143412
Eh
Sum of electronic and zero-point Energies
-3037.707423
Eh
Sum of electronic and thermal Energies
-3037.697007
Eh
Sum of electronic and thermal Enthalpies
-3037.696063
Eh
Sum of electronic and thermal Free Energies
-3037.743753
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1210.1306
100.0430
115.3035
141.0387
161.6828
199.0351
241.3429
261.6913
297.7781
369.2885
379.4299
408.3641
498.6743
531.7231
570.7887
632.2011
653.5496
678.7133
751.8023
762.1289
801.4878
828.1841
882.3426
917.9555
950.2746
951.3782
972.3140
1021.0622
1037.0151
1068.9639
1083.4478
1120.1919
1140.1592
1167.7299
1174.0103
1208.5866
1215.7565
1233.5631
1243.0540
1284.0253
1309.4879
1320.5912
1329.6004
1336.3666
1359.6414
1372.3532
1393.7553
1421.3396
1440.0006
1461.0690
1674.9701
1831.0812
2702.8230
2803.8137
2946.0203
2958.8047
2965.0665
2989.1658
3004.3692
3019.0380
3054.6971
3058.4852
3089.2636
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5854
2.9318
-3.7581
5.9644
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.7926
-92.1691
-95.1601
-5.3118
7.5452
2.8131
Report data
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