GENERAL INFO
Title:
000289535
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183330
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C9H8BrClO2
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:
-970.922029985
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4633
0.0868
0.9996
1.1052
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.7171
-81.5203
-98.3477
0.2827
1.0105
-0.5320
JOB
|
Energies
Energy
Value
Units
SCF Done:
-970.922059569
Eh
Zero-point correction
0.147710
Eh
Thermal correction to Energy
0.160058
Eh
Thermal correction to Enthalpy
0.161002
Eh
Thermal correction to Gibbs Free Energy
0.104888
Eh
Sum of electronic and zero-point Energies
-970.774349
Eh
Sum of electronic and thermal Energies
-970.762001
Eh
Sum of electronic and thermal Enthalpies
-970.761057
Eh
Sum of electronic and thermal Free Energies
-970.817171
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-42.3325
22.4730
31.9437
34.6978
95.8392
105.0777
141.8089
215.0842
220.9837
275.7451
322.2146
370.1841
396.7543
410.5303
491.0525
541.2938
580.0145
621.1842
650.9588
690.0094
721.2592
776.6606
781.6097
816.8023
832.9996
886.0756
949.5186
961.3021
991.4896
992.5839
1052.9044
1066.7636
1096.9521
1100.4879
1131.6158
1157.8598
1181.6723
1255.2009
1262.9462
1283.3894
1340.9149
1366.4802
1386.7020
1442.9788
1460.6793
1462.2420
1587.0927
1592.3233
1666.6912
3020.3757
3073.1539
3078.3615
3159.9384
3160.1949
3162.2954
3177.6988
3181.3233
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4300
0.2319
-0.9913
1.1051
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.2913
-81.9985
-97.6678
-0.1731
0.0337
2.8339
Report data
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