GENERAL INFO
Title:
000289537
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183328
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C11H12I2O2
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:
-598.886060725
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.4392
1.2213
0.6695
3.7105
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-134.5453
-112.2593
-116.8499
-9.4976
-8.0980
-0.4949
JOB
|
Energies
Energy
Value
Units
SCF Done:
-598.885991637
Eh
Zero-point correction
0.202466
Eh
Thermal correction to Energy
0.218134
Eh
Thermal correction to Enthalpy
0.219078
Eh
Thermal correction to Gibbs Free Energy
0.156562
Eh
Sum of electronic and zero-point Energies
-598.683526
Eh
Sum of electronic and thermal Energies
-598.667858
Eh
Sum of electronic and thermal Enthalpies
-598.666914
Eh
Sum of electronic and thermal Free Energies
-598.729430
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.6572
65.2826
75.7266
95.4063
100.9333
118.6460
142.7297
159.2709
172.0228
204.9857
211.1714
233.3671
254.2814
293.0263
319.3296
364.7680
403.0128
427.4273
466.0026
492.2132
531.3565
552.2509
586.1304
619.1891
658.2543
681.3530
730.0809
771.6439
809.8925
835.4547
864.8419
901.2193
923.8083
941.2632
947.0721
998.4747
1025.0682
1043.7299
1072.1298
1094.6480
1133.0089
1141.8173
1149.6887
1171.3968
1199.0591
1204.0644
1238.1888
1263.8503
1282.4016
1312.5355
1334.2320
1339.0896
1348.3299
1390.7882
1431.2570
1448.7430
1456.1431
1464.9409
1473.9924
1482.5815
1614.7206
1627.1787
1646.5523
2962.9818
2988.3312
2995.2468
3006.6837
3016.6513
3022.2916
3058.3814
3083.5131
3087.2333
3088.3569
3093.0372
3111.7868
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6754
-1.6437
-1.9783
3.7112
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.0983
-113.1405
-113.8586
-8.6967
3.4420
4.6818
Report data
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