GENERAL INFO

Title: /Test_stability_Fe2Co2-WK Fe2Co2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1268
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H4Co4Fe2O70W18
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -14 23

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -7321.94778083 Eh

Spin

S^2

S**2 before annihilation = 132.0416

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 -0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-1603.5544 -2550.2440 -1647.1415 21.5882 -0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -7321.94778083 Eh
Zero-point correction 0.291477 Eh
Thermal correction to Energy 0.404429 Eh
Thermal correction to Enthalpy 0.405373 Eh
Thermal correction to Gibbs Free Energy 0.151961 Eh
Sum of electronic and zero-point Energies -7321.656304 Eh
Sum of electronic and thermal Energies -7321.543352 Eh
Sum of electronic and thermal Enthalpies -7321.542408 Eh
Sum of electronic and thermal Free Energies -7321.795820 Eh

Spin

S^2

S**2 before annihilation = 132.0416

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0002 -0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-1603.5544 -2550.2441 -1647.1415 21.5882 -0.0000 0.0001

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