GENERAL INFO
Title:
ts2_am_alk
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21547
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:
-3037.88632158
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8422
3.4801
0.3494
3.5976
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.0167
-93.8251
-86.2107
5.5340
2.6872
-0.9293
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3037.88632158
Eh
Zero-point correction
0.184130
Eh
Thermal correction to Energy
0.194668
Eh
Thermal correction to Enthalpy
0.195612
Eh
Thermal correction to Gibbs Free Energy
0.147236
Eh
Sum of electronic and zero-point Energies
-3037.702191
Eh
Sum of electronic and thermal Energies
-3037.691654
Eh
Sum of electronic and thermal Enthalpies
-3037.690710
Eh
Sum of electronic and thermal Free Energies
-3037.739086
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-148.8650
66.4842
99.4214
132.0295
178.7466
197.8573
235.2206
269.8332
300.9641
316.9906
384.0787
437.4231
483.0232
507.6408
547.7354
587.3659
673.1968
723.5632
731.3656
799.8319
851.4512
867.6908
881.0394
930.9826
944.8592
951.3306
966.0141
989.5807
1013.0410
1023.8814
1066.6863
1084.9262
1145.2756
1176.8754
1199.1545
1225.0679
1235.5205
1248.2492
1280.8699
1297.3433
1305.4215
1327.4579
1345.8701
1359.9260
1376.4560
1389.6545
1428.3321
1443.8107
1465.7581
1509.3134
1669.3698
2844.9238
2886.6559
2958.7789
2972.6999
2975.0165
3008.8164
3037.0879
3044.6244
3062.9463
3076.8843
3088.0146
3193.3420
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8422
3.4801
0.3494
3.5976
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.0167
-93.8251
-86.2107
5.5340
2.6872
-0.9293
Report data
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