GENERAL INFO
Title:
000117088
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89773
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 4 Br 10 O 6
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:
-1195.82357781
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0596
-2.5066
-0.3206
2.5278
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-272.4737
-249.0655
-272.8183
-3.0640
7.6296
3.5866
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1195.82356698
Eh
Zero-point correction
0.165332
Eh
Thermal correction to Energy
0.200992
Eh
Thermal correction to Enthalpy
0.201936
Eh
Thermal correction to Gibbs Free Energy
0.083056
Eh
Sum of electronic and zero-point Energies
-1195.658235
Eh
Sum of electronic and thermal Energies
-1195.622575
Eh
Sum of electronic and thermal Enthalpies
-1195.621631
Eh
Sum of electronic and thermal Free Energies
-1195.740511
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.7276
7.1321
8.3702
15.0695
17.8351
24.3397
30.6059
37.1545
38.8962
43.8134
45.3799
64.3487
74.9399
79.7933
82.8304
93.6456
113.4932
129.4894
130.8694
136.1642
136.5563
138.3402
139.1903
148.6644
149.3136
176.1082
180.3352
198.5249
200.8560
201.2857
208.8145
213.9630
223.1760
226.1476
235.7638
263.0419
285.5922
290.8608
305.6350
306.4832
308.3040
343.1756
358.3546
369.3812
453.7669
484.9213
510.6416
527.5252
528.0207
572.7932
575.3107
580.4104
581.2217
602.0673
602.1643
657.1063
660.7947
665.2203
669.4542
675.6611
676.8673
740.7189
741.6441
766.0483
766.8909
817.2375
820.3184
848.9681
852.7938
941.6179
944.8577
1003.9442
1024.4109
1045.3130
1057.9226
1108.0867
1113.5803
1162.2234
1181.1789
1182.6219
1241.2707
1271.6712
1288.7642
1288.9051
1310.5832
1310.9252
1325.2288
1327.3495
1358.5275
1371.9742
1431.7321
1456.2355
1501.1603
1501.9377
1508.5593
1509.3868
1657.0178
1663.1751
3032.5640
3040.3458
3110.0388
3133.0590
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0042
2.4809
-0.4883
2.5285
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-271.8558
-245.3613
-272.9212
-2.9304
-7.4747
-5.7003
Report data
This HTML file