GENERAL INFO
Title:
/Pathway_c5c4_no_cat TS4B
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/36284
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Villar-Yanez, Alba
Formula:
C11H12BrO3
Calculation type:
Geometry optimization TS
Method(s):
RwB97XD - Grimme-D2
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
Toluene
Eps= 2.374100
Eps(inf)= 2.238315
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3226.24612549
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.3000
-0.0203
-0.7549
7.3390
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.7515
-113.8489
-111.1466
11.3456
5.9022
1.6800
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3226.24612549
Eh
Zero-point correction
0.212472
Eh
Thermal correction to Energy
0.225511
Eh
Thermal correction to Enthalpy
0.226455
Eh
Thermal correction to Gibbs Free Energy
0.171129
Eh
Sum of electronic and zero-point Energies
-3226.033653
Eh
Sum of electronic and thermal Energies
-3226.020615
Eh
Sum of electronic and thermal Enthalpies
-3226.019670
Eh
Sum of electronic and thermal Free Energies
-3226.074996
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-551.9358
34.1695
63.1897
86.8903
98.5417
131.8566
175.4265
193.4981
246.7525
263.2325
302.8211
323.5796
367.5979
417.6743
433.2170
460.5657
466.9474
490.8144
546.9120
631.6957
644.5585
690.2090
731.6080
765.4067
798.5616
826.5887
872.3171
888.2377
898.1300
943.3188
944.2932
970.0893
999.6783
1008.8519
1020.8268
1023.7930
1027.8796
1031.5703
1060.1438
1095.6316
1099.7310
1104.4226
1125.2852
1149.5163
1172.9195
1181.7274
1197.8568
1225.5184
1240.5652
1275.3157
1297.2261
1320.9264
1335.0760
1347.2563
1351.8870
1392.8212
1425.1475
1438.7229
1484.6853
1498.8680
1530.6844
1651.2008
1673.5231
3033.0802
3054.2524
3107.6636
3112.9727
3173.5507
3183.0300
3194.9410
3205.9682
3215.2083
3240.8279
3368.3466
3876.7608
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.3000
-0.0203
-0.7549
7.3390
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.7515
-113.8489
-111.1466
11.3456
5.9022
1.6800
Report data
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