GENERAL INFO
Title:
/Pathway_c4c5_nocat Int1A
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/36222
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Garay Ruiz, Diego
Formula:
C11H12BrO3
Calculation type:
Geometry optimization Minimum
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:
-3226.23156897
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.0278
6.8240
-2.1427
8.2086
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.5459
-123.9708
-102.3823
8.5082
-5.0671
1.0115
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3226.23156897
Eh
Zero-point correction
0.211410
Eh
Thermal correction to Energy
0.224924
Eh
Thermal correction to Enthalpy
0.225868
Eh
Thermal correction to Gibbs Free Energy
0.169882
Eh
Sum of electronic and zero-point Energies
-3226.020158
Eh
Sum of electronic and thermal Energies
-3226.006645
Eh
Sum of electronic and thermal Enthalpies
-3226.005701
Eh
Sum of electronic and thermal Free Energies
-3226.061687
Eh
IR spectrum
Selected frequency:
.... select ....
Base
49.4674
56.9475
77.5666
89.3842
118.3499
161.2841
183.0648
199.5433
254.6418
286.6490
323.3290
358.3865
371.7830
416.5089
429.4562
440.5415
458.9474
532.9093
582.0019
637.3047
656.4405
688.1995
722.4760
744.3691
782.5857
864.1244
868.8547
892.3077
913.7948
936.6123
956.1270
970.0056
1000.6159
1018.2503
1021.8519
1023.6823
1036.1649
1064.3011
1075.6256
1106.0374
1109.2816
1133.5693
1163.3627
1177.9268
1182.4947
1206.6789
1211.4129
1215.8794
1242.5881
1272.9331
1305.9243
1328.2080
1334.9522
1358.6376
1368.2314
1426.8490
1458.6641
1489.0314
1521.2274
1542.8450
1562.6951
1656.9969
1681.1993
2822.1877
2910.5732
3092.0485
3120.6403
3121.7769
3174.8866
3184.9958
3191.7938
3202.8508
3206.8176
3217.4026
3230.4172
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.0278
6.8240
-2.1427
8.2086
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.5459
-123.9709
-102.3823
8.5083
-5.0671
1.0115
Report data
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