GENERAL INFO
Title:
000056151
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36692
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 10 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:
-634.800741272
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1269
0.3306
1.6419
3.5472
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.2760
-107.6417
-122.7158
-5.5864
4.8692
-0.6554
JOB
|
Energies
Energy
Value
Units
SCF Done:
-634.800651761
Eh
Zero-point correction
0.177992
Eh
Thermal correction to Energy
0.194204
Eh
Thermal correction to Enthalpy
0.195148
Eh
Thermal correction to Gibbs Free Energy
0.129170
Eh
Sum of electronic and zero-point Energies
-634.622660
Eh
Sum of electronic and thermal Energies
-634.606448
Eh
Sum of electronic and thermal Enthalpies
-634.605503
Eh
Sum of electronic and thermal Free Energies
-634.671482
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.8309
24.4367
37.2717
62.2089
78.6692
90.9333
95.6395
143.6281
156.6466
166.4160
188.5513
239.3609
262.8532
290.1103
312.8611
328.9525
368.4312
436.7766
440.8260
504.8497
552.3564
586.3963
605.8669
628.0413
657.4221
680.3209
698.6925
760.7313
815.3344
829.5935
833.1528
858.4325
911.4085
953.4599
964.2280
979.6014
1022.2140
1067.3307
1087.7672
1093.6858
1129.7820
1134.2163
1205.5171
1237.1956
1264.1627
1267.7665
1280.0808
1336.8218
1345.0428
1359.2335
1375.4897
1398.4262
1444.1331
1454.8204
1474.4983
1485.0685
1552.0846
1586.2068
1679.3242
2994.8507
2995.3114
3010.8641
3060.7031
3087.5063
3105.3144
3158.9309
3175.8182
3181.3490
3511.5032
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2270
0.6174
-1.3373
3.5473
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-100.8722
-106.9512
-122.6587
5.5206
-4.9528
4.0868
Report data
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