GENERAL INFO
Title:
000056122
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36697
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 11 I 1 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:
-623.980841759
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.0734
-0.3346
2.0036
3.6841
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.1050
-88.1917
-102.4897
-4.6215
3.6120
-1.9662
JOB
|
Energies
Energy
Value
Units
SCF Done:
-623.980904969
Eh
Zero-point correction
0.188726
Eh
Thermal correction to Energy
0.203149
Eh
Thermal correction to Enthalpy
0.204093
Eh
Thermal correction to Gibbs Free Energy
0.143980
Eh
Sum of electronic and zero-point Energies
-623.792179
Eh
Sum of electronic and thermal Energies
-623.777756
Eh
Sum of electronic and thermal Enthalpies
-623.776811
Eh
Sum of electronic and thermal Free Energies
-623.836925
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.8062
33.1366
56.4173
72.0305
90.9319
106.7785
164.5808
169.0709
201.0252
240.7594
254.5561
296.2172
320.6811
345.9134
411.0382
436.4257
494.8245
505.1331
584.5597
599.3387
623.4945
640.3947
694.5875
698.1676
754.7973
805.9137
811.9035
825.0979
835.0555
910.4994
938.0948
958.6480
968.0046
983.3605
1020.7044
1053.9233
1069.1421
1093.0398
1113.3296
1131.7673
1180.3789
1214.1285
1238.0133
1267.2248
1277.9675
1292.9214
1338.4901
1359.6255
1364.2793
1398.3380
1401.2377
1454.5377
1465.3933
1477.7464
1487.5025
1576.7423
1596.6364
1680.8616
2993.8197
2995.3869
3010.6305
3060.8202
3087.1318
3106.8362
3150.7096
3159.0009
3172.2183
3179.5659
3513.7026
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1108
0.9572
-1.7248
3.6835
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.1482
-86.6639
-103.0970
4.9215
-5.3199
-1.4254
Report data
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