GENERAL INFO
Title:
000119576
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90162
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 2 Br 6 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:
-688.347822263
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
1.5853
0.0000
1.5853
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-172.1222
-161.4774
-171.8817
0.0002
0.0000
0.0000
JOB
|
Energies
Energy
Value
Units
SCF Done:
-688.347822269
Eh
Zero-point correction
0.102199
Eh
Thermal correction to Energy
0.121892
Eh
Thermal correction to Enthalpy
0.122836
Eh
Thermal correction to Gibbs Free Energy
0.048084
Eh
Sum of electronic and zero-point Energies
-688.245624
Eh
Sum of electronic and thermal Energies
-688.225930
Eh
Sum of electronic and thermal Enthalpies
-688.224986
Eh
Sum of electronic and thermal Free Energies
-688.299738
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.1305
23.7071
44.3329
48.7606
60.9438
107.9251
123.5719
126.4677
127.6400
131.5065
136.5730
143.6051
165.0417
173.0962
213.9457
215.2007
245.2607
285.0476
300.6033
339.2581
350.7972
352.0109
379.3660
462.9650
516.8163
521.0892
521.5907
549.3919
580.6827
592.8730
594.5462
616.7971
689.4806
701.6815
705.5724
736.5120
789.1130
859.8399
864.0534
866.3742
879.3926
918.1154
1097.8632
1113.9235
1136.0856
1143.3742
1215.7597
1270.0597
1315.9916
1333.7064
1341.0333
1348.1443
1412.6101
1425.4776
1533.6064
1555.0669
1564.0989
1608.7271
3181.7088
3182.0542
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
1.5853
0.0000
1.5853
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-172.1222
-160.1573
-171.8817
-0.0002
0.0000
0.0001
Report data
This HTML file