GENERAL INFO
Title:
j_M06-L
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194632
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Chamkin, Aleksandr
Formula:
C11H10FeO
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:
-1764.27316753
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9574
2.2011
-2.7179
3.6260
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.6357
-80.9325
-86.5522
-3.4724
4.5146
8.1507
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1764.27316753
Eh
Zero-point correction
0.178524
Eh
Thermal correction to Energy
0.189068
Eh
Thermal correction to Enthalpy
0.190013
Eh
Thermal correction to Gibbs Free Energy
0.141336
Eh
Sum of electronic and zero-point Energies
-1764.094644
Eh
Sum of electronic and thermal Energies
-1764.084099
Eh
Sum of electronic and thermal Enthalpies
-1764.083155
Eh
Sum of electronic and thermal Free Energies
-1764.131832
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.8943
70.5002
157.0388
179.3897
196.9001
223.5970
329.8466
396.7230
417.3055
476.1390
507.2991
537.8328
558.5870
609.3795
610.9699
611.9650
638.5930
753.9715
812.7171
822.2227
825.2168
833.6484
844.3741
846.9129
851.5571
859.1166
873.6458
892.4772
899.8392
903.5642
944.0410
1003.2734
1023.7929
1025.8629
1048.7781
1055.9699
1069.9708
1073.4824
1080.7533
1140.1050
1225.4993
1274.6699
1275.3075
1363.9698
1389.6154
1393.1054
1415.4634
1428.1974
1444.1749
1449.5555
1452.0756
1495.5497
1771.9991
2821.5846
3220.2755
3221.3285
3228.4162
3229.1311
3238.9179
3241.4721
3244.7832
3248.8746
3257.7151
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9574
2.2011
-2.7179
3.6260
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.6357
-80.9325
-86.5522
-3.4724
4.5146
8.1507
Report data
This HTML file