GENERAL INFO
Title:
ts_b_cycl
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/21553
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:
-3226.43076983
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4964
7.4443
-1.4116
7.5932
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.3094
-114.2684
-111.4616
-11.9141
9.7482
7.3375
JOB
|
Energies
Energy
Value
Units
SCF Done:
-3226.43076983
Eh
Zero-point correction
0.199289
Eh
Thermal correction to Energy
0.212922
Eh
Thermal correction to Enthalpy
0.213866
Eh
Thermal correction to Gibbs Free Energy
0.157598
Eh
Sum of electronic and zero-point Energies
-3226.231481
Eh
Sum of electronic and thermal Energies
-3226.217848
Eh
Sum of electronic and thermal Enthalpies
-3226.216904
Eh
Sum of electronic and thermal Free Energies
-3226.273172
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-222.7057
35.5014
72.1493
75.7355
126.8470
133.6045
141.2922
150.6993
177.0772
225.1515
252.3107
286.6387
307.6385
385.7121
410.0359
440.9714
482.1276
495.4247
529.2888
552.2295
606.2885
652.5379
707.8023
737.0368
771.1634
786.4895
797.3870
818.3232
888.6032
908.5022
923.6963
950.1577
955.9977
963.8116
988.5685
992.3203
1006.9670
1038.0828
1075.9290
1124.8732
1173.8251
1202.4373
1225.2741
1243.4176
1245.4188
1256.1124
1285.5200
1295.4839
1300.0785
1324.0034
1328.5794
1352.3057
1370.6274
1387.6377
1417.0599
1441.6434
1445.0679
1467.9497
1667.8132
1730.9950
3003.9941
3009.6618
3015.6551
3017.8173
3052.6777
3058.3568
3064.8475
3068.1001
3077.4032
3091.9154
3231.4484
3649.5172
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4964
7.4443
-1.4117
7.5932
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.3094
-114.2684
-111.4617
-11.9142
9.7483
7.3375
Report data
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