GENERAL INFO
Title:
000056220
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36633
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 12 I 2 O 4
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:
-749.175787988
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.5055
-1.9694
-0.4058
4.9339
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.5346
-132.4441
-126.6497
3.0836
-3.3040
-2.5904
JOB
|
Energies
Energy
Value
Units
SCF Done:
-749.175933250
Eh
Zero-point correction
0.209104
Eh
Thermal correction to Energy
0.228300
Eh
Thermal correction to Enthalpy
0.229244
Eh
Thermal correction to Gibbs Free Energy
0.156389
Eh
Sum of electronic and zero-point Energies
-748.966830
Eh
Sum of electronic and thermal Energies
-748.947634
Eh
Sum of electronic and thermal Enthalpies
-748.946689
Eh
Sum of electronic and thermal Free Energies
-749.019544
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.8277
33.0303
43.6653
55.1843
59.8541
64.7727
82.8165
92.5355
108.0214
148.0902
157.6546
170.2835
187.1274
202.1982
223.7146
230.9053
248.9185
287.7283
308.4860
321.4446
367.3896
422.2404
490.6955
500.6720
515.6372
555.8154
564.8398
585.7848
630.9160
654.0029
702.4748
729.3619
747.1101
771.5980
829.5836
838.7931
852.3017
857.0816
916.1336
951.4562
967.6400
1033.7391
1063.7891
1079.8732
1100.0351
1111.4050
1127.6610
1137.7585
1165.4574
1215.9764
1240.4669
1255.4710
1266.4973
1275.3083
1337.7272
1352.5208
1370.5594
1377.4808
1397.4941
1420.4860
1452.6557
1458.2668
1458.8778
1474.3928
1479.1461
1483.5653
1543.4007
1564.2232
1684.6180
2989.1532
2991.9525
2994.4358
3008.4651
3057.5749
3087.9504
3096.2174
3103.9453
3138.2709
3183.4125
3191.1029
3519.7300
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.5786
1.3218
1.2724
4.9326
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.1738
-132.6595
-128.8501
-2.5665
0.5105
-3.8834
Report data
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