GENERAL INFO
Title:
000065511
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38492
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 12 I 2 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:
-674.069282626
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3485
-3.0837
0.3682
3.8936
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.8332
-121.6486
-125.3887
4.6526
-0.1106
-0.2606
JOB
|
Energies
Energy
Value
Units
SCF Done:
-674.069150592
Eh
Zero-point correction
0.205989
Eh
Thermal correction to Energy
0.222919
Eh
Thermal correction to Enthalpy
0.223863
Eh
Thermal correction to Gibbs Free Energy
0.157128
Eh
Sum of electronic and zero-point Energies
-673.863162
Eh
Sum of electronic and thermal Energies
-673.846232
Eh
Sum of electronic and thermal Enthalpies
-673.845288
Eh
Sum of electronic and thermal Free Energies
-673.912022
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-23.2878
33.1920
36.0342
58.3612
69.9471
90.4505
99.1955
100.9616
104.0899
166.8727
177.1085
185.2723
207.9014
234.4441
237.8366
249.6520
304.8696
324.2829
371.5540
415.1487
453.8645
477.0660
489.0314
545.9637
552.6726
638.3162
683.1919
712.8091
738.2002
740.4666
777.5762
794.6966
847.5446
903.2504
915.1204
918.4700
930.9302
944.0320
1027.2611
1040.7271
1076.6649
1086.0245
1124.8338
1130.7084
1148.2690
1212.5091
1217.6862
1231.3070
1270.1819
1271.6260
1286.5896
1288.7000
1344.7492
1371.6449
1376.9269
1389.7086
1393.3940
1449.6483
1467.3910
1470.8592
1479.4489
1480.0974
1489.2481
1543.0658
1583.8020
1615.3454
2969.4371
2976.7985
2989.7608
3002.6789
3012.7508
3044.0422
3070.7157
3077.5186
3078.8303
3173.4847
3188.7235
3435.1309
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7466
2.7583
0.0158
3.8926
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.5287
-123.1823
-125.4159
3.1166
-0.0106
-0.0874
Report data
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