GENERAL INFO
Title:
COOHCOOH_M06-L
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194603
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Chamkin, Aleksandr
Formula:
C12H10FeO4
Calculation type:
Geometry optimization Minimum
Method(s):
RM06L - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2028.19115448
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0116
0.9763
0.7770
1.2478
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.1923
-101.5361
-101.4126
-3.9875
5.4132
11.0399
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2028.19115448
Eh
Zero-point correction
0.200110
Eh
Thermal correction to Energy
0.214279
Eh
Thermal correction to Enthalpy
0.215223
Eh
Thermal correction to Gibbs Free Energy
0.157702
Eh
Sum of electronic and zero-point Energies
-2027.991044
Eh
Sum of electronic and thermal Energies
-2027.976876
Eh
Sum of electronic and thermal Enthalpies
-2027.975931
Eh
Sum of electronic and thermal Free Energies
-2028.033453
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.4847
58.6270
61.8860
71.9000
81.4066
181.0620
186.3986
191.1813
225.8524
328.2285
379.9165
386.7210
400.8742
440.1470
476.2986
513.7113
526.0888
558.0060
575.1268
580.6769
586.9420
617.4922
621.8739
649.5536
654.9496
687.6990
689.4103
793.3540
797.8509
829.1019
839.3200
847.4370
852.5338
862.4421
867.9725
882.2960
888.4287
913.8471
921.7293
924.5163
925.8796
1040.7161
1045.1657
1050.3702
1053.4981
1074.7988
1078.1213
1132.8448
1134.4482
1229.9139
1232.6410
1247.6278
1252.1255
1363.2908
1367.4867
1385.3924
1389.9625
1415.2531
1420.8459
1438.0446
1439.3043
1504.9039
1506.7954
1809.1357
1812.0509
3223.5218
3229.9399
3237.4179
3239.2078
3249.3574
3253.7090
3255.5552
3258.2573
3780.3710
3781.8778
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0116
0.9763
0.7770
1.2478
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.1923
-101.5361
-101.4126
-3.9875
5.4132
11.0399
Report data
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