GENERAL INFO
Title:
b_M06-L
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194648
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Chamkin, Aleksandr
Formula:
C11H12Fe
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:
-1690.24044560
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2308
-0.0582
0.2819
0.3690
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.0246
-73.9356
-73.5703
0.0981
-0.6136
-0.0773
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1690.24044560
Eh
Zero-point correction
0.197164
Eh
Thermal correction to Energy
0.207253
Eh
Thermal correction to Enthalpy
0.208198
Eh
Thermal correction to Gibbs Free Energy
0.161548
Eh
Sum of electronic and zero-point Energies
-1690.043282
Eh
Sum of electronic and thermal Energies
-1690.033192
Eh
Sum of electronic and thermal Enthalpies
-1690.032248
Eh
Sum of electronic and thermal Free Energies
-1690.078897
Eh
IR spectrum
Selected frequency:
.... select ....
Base
39.2991
126.0361
155.1435
177.2861
240.5342
313.8962
337.0165
415.5216
417.3404
506.4300
530.7258
545.7937
608.3065
610.5441
612.3485
616.6159
641.6291
802.8106
810.1933
819.8274
830.3943
837.0765
844.6319
845.2190
849.0470
862.5994
881.2576
887.5734
893.6379
936.9281
997.5792
1023.0522
1024.3170
1046.0487
1056.9550
1064.3604
1069.0698
1073.0420
1079.5973
1138.5156
1251.0564
1264.8843
1273.9274
1376.0045
1390.1216
1400.4430
1412.3329
1424.0823
1427.6036
1448.1595
1449.2492
1484.4630
1496.1119
1519.8869
3045.4558
3117.9620
3144.6077
3212.0616
3215.3995
3216.3657
3219.8417
3229.6461
3232.7481
3236.0660
3242.1655
3246.0704
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2309
-0.0582
0.2819
0.3690
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.0246
-73.9356
-73.5703
0.0981
-0.6136
-0.0773
Report data
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