GENERAL INFO
Title:
f_M06-L
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194640
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Chamkin, Aleksandr
Formula:
C12H10Fe
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:
-1727.07996521
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4639
0.1807
-0.9068
1.0344
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.6570
-77.5870
-76.4356
-0.4049
1.9117
-0.2107
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1727.07996521
Eh
Zero-point correction
0.178270
Eh
Thermal correction to Energy
0.188819
Eh
Thermal correction to Enthalpy
0.189763
Eh
Thermal correction to Gibbs Free Energy
0.141796
Eh
Sum of electronic and zero-point Energies
-1726.901695
Eh
Sum of electronic and thermal Energies
-1726.891146
Eh
Sum of electronic and thermal Enthalpies
-1726.890202
Eh
Sum of electronic and thermal Free Energies
-1726.938169
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.3854
82.5908
161.7853
171.8657
197.5283
320.8167
376.3725
399.1746
472.8517
506.6904
508.1333
524.4441
570.9210
578.6173
604.6617
609.6678
613.0630
628.2191
667.7522
691.9920
803.3536
813.9358
820.1620
831.5886
839.2608
843.2143
845.0991
851.8342
860.7340
883.6324
892.5331
895.9591
928.1031
1024.9083
1026.2963
1047.1384
1057.3059
1069.4190
1075.7504
1079.6157
1139.8625
1225.9181
1258.8852
1275.9533
1346.3618
1388.9256
1395.6590
1417.5755
1430.0127
1450.0170
1451.3748
1483.1837
2199.0354
3219.7732
3223.5043
3223.9017
3229.9033
3236.7501
3239.3084
3239.6977
3247.1390
3249.9531
3463.5062
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4639
0.1807
-0.9067
1.0344
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.6570
-77.5870
-76.4356
-0.4049
1.9117
-0.2107
Report data
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