GENERAL INFO
Title:
000066791
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39150
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 7 Br 3 O 3
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:
-764.450923408
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4516
0.5950
0.7858
4.5595
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.4696
-135.9501
-134.4319
2.9943
4.7684
-0.1074
JOB
|
Energies
Energy
Value
Units
SCF Done:
-764.450855933
Eh
Zero-point correction
0.163502
Eh
Thermal correction to Energy
0.181702
Eh
Thermal correction to Enthalpy
0.182646
Eh
Thermal correction to Gibbs Free Energy
0.111063
Eh
Sum of electronic and zero-point Energies
-764.287354
Eh
Sum of electronic and thermal Energies
-764.269154
Eh
Sum of electronic and thermal Enthalpies
-764.268210
Eh
Sum of electronic and thermal Free Energies
-764.339793
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.3603
17.9352
24.0652
36.8126
75.0701
103.4038
110.6089
119.9430
122.7966
152.3329
179.7778
221.7702
227.9411
237.6096
258.2479
332.2441
349.1022
360.0143
392.5469
406.7687
431.6826
464.9513
500.5298
518.5275
530.2444
535.9837
555.2321
634.3034
656.1839
661.7823
693.5716
711.0790
754.2794
767.4020
774.9229
788.4742
836.9217
854.5497
865.9133
875.0258
930.7182
960.9108
992.5926
1028.8943
1042.5101
1088.6834
1094.4430
1160.4484
1177.2531
1188.2868
1193.9435
1234.8393
1258.2825
1298.2133
1340.8394
1358.7934
1396.2175
1411.2943
1432.1169
1490.0942
1543.8953
1557.7126
1595.2312
1610.2290
1682.3041
3117.3724
3147.2519
3167.3994
3185.9119
3187.9396
3192.2467
3553.3951
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.4455
0.0003
-1.0112
4.5591
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.8187
-135.2724
-135.2415
0.6072
-4.4997
-0.7754
Report data
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