GENERAL INFO
Title:
a_B3LYP
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/194651
Program:
Gaussian 09 ES64L-G09RevE.01
Author:
Chamkin, Aleksandr
Formula:
C10H10Fe
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - 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:
-1651.01859189
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0004
0.0003
-0.0016
0.0017
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.3671
-67.9244
-67.9237
-0.0172
0.1382
-0.0026
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1651.01859189
Eh
Zero-point correction
0.169508
Eh
Thermal correction to Energy
0.178113
Eh
Thermal correction to Enthalpy
0.179058
Eh
Thermal correction to Gibbs Free Energy
0.135460
Eh
Sum of electronic and zero-point Energies
-1650.849084
Eh
Sum of electronic and thermal Energies
-1650.840478
Eh
Sum of electronic and thermal Enthalpies
-1650.839534
Eh
Sum of electronic and thermal Free Energies
-1650.883132
Eh
IR spectrum
Selected frequency:
.... select ....
Base
40.1024
159.9627
166.9971
293.8513
368.9049
369.2511
466.5920
483.7029
484.4538
609.9281
611.2757
613.6446
615.3262
824.8279
830.9731
834.4029
840.4217
846.2559
846.9325
857.7010
861.1760
862.0160
864.8541
912.0765
913.4527
918.3794
921.7398
1017.1045
1018.0107
1024.3371
1024.8997
1067.1952
1067.7662
1074.8423
1076.1807
1134.7302
1135.1167
1288.8514
1289.1395
1375.6573
1376.4325
1392.8350
1393.6782
1453.8718
1454.2632
1454.4492
1454.7498
3229.5829
3230.1483
3230.7145
3231.2789
3243.8218
3244.4840
3244.7642
3245.1844
3255.9197
3256.1551
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0004
0.0003
-0.0016
0.0017
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.3671
-67.9243
-67.9236
-0.0172
0.1382
-0.0026
Report data
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