GENERAL INFO
Title:
000060060
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37372
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 7 Br 1 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-624.490121962
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7960
1.5841
0.0004
1.7729
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.4109
-90.9325
-100.4791
-5.9445
-0.0005
0.0007
JOB
|
Energies
Energy
Value
Units
SCF Done:
-624.490180880
Eh
Zero-point correction
0.153826
Eh
Thermal correction to Energy
0.165363
Eh
Thermal correction to Enthalpy
0.166307
Eh
Thermal correction to Gibbs Free Energy
0.114806
Eh
Sum of electronic and zero-point Energies
-624.336355
Eh
Sum of electronic and thermal Energies
-624.324818
Eh
Sum of electronic and thermal Enthalpies
-624.323873
Eh
Sum of electronic and thermal Free Energies
-624.375374
Eh
IR spectrum
Selected frequency:
.... select ....
Base
42.6588
71.6812
108.1507
167.8200
230.6913
249.3515
263.1780
286.1675
300.6782
389.5599
445.5009
450.8253
517.4750
518.3396
525.3832
533.8941
552.1311
621.5347
657.6346
678.4256
696.4889
728.5110
757.9384
766.8914
807.5535
846.5515
848.3881
874.7609
882.2266
930.6302
957.5762
971.7756
1025.1492
1056.7710
1078.4475
1109.7432
1152.5939
1163.1528
1164.9828
1201.9480
1220.8864
1263.9014
1272.4282
1370.0896
1394.6679
1428.1517
1443.8563
1452.6573
1476.9507
1575.1817
1582.6699
1611.0690
1630.5980
3145.0994
3154.2967
3158.0884
3169.1742
3172.9183
3180.6680
3185.2280
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2618
1.2454
0.0004
1.7729
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.6015
-84.9620
-100.4794
-7.4443
0.0001
0.0010
Report data
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