GENERAL INFO
Title:
ts_a_to_am_hemicarb
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21558
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Garay Ruiz, Diego
Formula:
C9H12BrO4
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:
-3226.43404105
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8770
-1.2643
3.4652
4.6780
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.2203
-111.3731
-107.9736
-4.5341
3.5968
4.8072
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3226.43404105
Eh
Zero-point correction
0.192910
Eh
Thermal correction to Energy
0.207280
Eh
Thermal correction to Enthalpy
0.208224
Eh
Thermal correction to Gibbs Free Energy
0.149494
Eh
Sum of electronic and zero-point Energies
-3226.241131
Eh
Sum of electronic and thermal Energies
-3226.226761
Eh
Sum of electronic and thermal Enthalpies
-3226.225817
Eh
Sum of electronic and thermal Free Energies
-3226.284547
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-992.8807
27.9245
55.3603
57.4354
76.9545
105.4552
121.1450
149.2469
175.4212
190.0108
217.2477
271.1393
274.2286
340.5730
367.4727
385.5400
447.3260
508.2452
521.2181
550.7156
590.0687
600.2197
647.1493
667.6861
705.0191
731.7511
754.9850
806.3286
862.5667
878.8267
952.8933
959.0720
971.8236
985.1033
1009.1379
1028.6151
1054.0624
1100.4072
1129.0082
1149.2549
1163.1133
1199.7353
1216.9602
1232.9457
1239.4223
1271.3738
1289.7158
1294.2005
1304.3363
1316.3290
1329.6802
1340.7512
1358.0500
1368.4531
1387.2744
1427.3532
1445.3630
1472.8962
1666.8651
1811.7060
2322.4540
2712.9516
2925.2812
2947.2166
2969.0145
2980.9607
2999.9026
3010.7061
3041.5905
3058.0205
3062.6885
3083.9093
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8770
-1.2643
3.4652
4.6780
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.2203
-111.3731
-107.9736
-4.5341
3.5968
4.8072
Report data
This HTML file