GENERAL INFO

Title: /Co2Fe2-WK J_Co2Fe2-OH2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1267
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: -12 25

Full point group
Full point group C1 NOp 1

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: -7321.64939622 Eh

Spin

S^2

S**2 before annihilation = 156.0473

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6808 0.3133 -0.0037 0.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-2328.0911 -1511.3731 -1548.5968 35.0627 -0.0190 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -7321.64939622 Eh
Zero-point correction 0.293499 Eh
Thermal correction to Energy 0.406032 Eh
Thermal correction to Enthalpy 0.406976 Eh
Thermal correction to Gibbs Free Energy 0.155075 Eh
Sum of electronic and zero-point Energies -7321.355897 Eh
Sum of electronic and thermal Energies -7321.243364 Eh
Sum of electronic and thermal Enthalpies -7321.242420 Eh
Sum of electronic and thermal Free Energies -7321.494321 Eh

Spin

S^2

S**2 before annihilation = 156.0473

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6808 0.3133 -0.0037 0.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-2328.0911 -1511.3731 -1548.5969 35.0627 -0.0190 -0.0129

Report data Creative Commons License
This HTML file Creative Commons License