GENERAL INFO
Title:
000104630
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87075
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 10 Br 2 O 1
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:
-602.579632622
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2422
-1.7320
-0.5934
1.8468
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.6888
-113.9713
-112.0679
-12.5547
-3.7787
-1.1177
JOB
|
Energies
Energy
Value
Units
SCF Done:
-602.579544112
Eh
Zero-point correction
0.189407
Eh
Thermal correction to Energy
0.204051
Eh
Thermal correction to Enthalpy
0.204996
Eh
Thermal correction to Gibbs Free Energy
0.142670
Eh
Sum of electronic and zero-point Energies
-602.390137
Eh
Sum of electronic and thermal Energies
-602.375493
Eh
Sum of electronic and thermal Enthalpies
-602.374548
Eh
Sum of electronic and thermal Free Energies
-602.436874
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.0331
26.7776
38.8717
50.8374
74.2921
111.2107
149.3785
212.4042
222.2520
238.0785
261.9432
304.1494
353.8668
409.3463
440.7907
476.2001
509.7243
557.5036
560.5844
587.0658
612.8011
625.7393
640.8880
690.7355
695.0093
720.5615
764.9287
798.3745
816.8576
835.4087
894.9963
901.8071
913.1046
957.4586
969.3164
977.4854
984.7243
987.2102
989.5689
1019.1808
1077.1174
1084.9168
1137.7407
1147.9170
1167.4679
1172.2869
1174.3757
1188.3000
1204.9244
1253.6881
1301.3930
1310.2842
1381.4553
1392.8750
1435.7123
1442.3991
1469.4880
1474.3314
1588.6389
1593.9614
1602.1740
1612.0288
3131.4975
3133.1262
3136.2001
3141.9042
3155.4768
3156.1368
3161.1477
3165.9552
3175.9026
3176.6819
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8365
1.3913
-0.8797
1.8464
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.1581
-102.2767
-111.9143
-11.7996
5.4312
-2.0530
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