GENERAL INFO

Title: /Co2Fe2-WK K_Co2Fe2-OH
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1266
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H3Co4Fe2O70W18
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 26

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: -7320.97065774 Eh

Spin

S^2

S**2 before annihilation = 168.8048

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7782 4.0115 -1.0635 4.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-2303.7283 -1529.1351 -1539.8726 -30.0171 -1.7772 5.7371

JOB |

Energies

Energy Value Units
SCF Done: -7320.97065774 Eh
Zero-point correction 0.279977 Eh
Thermal correction to Energy 0.392258 Eh
Thermal correction to Enthalpy 0.393203 Eh
Thermal correction to Gibbs Free Energy 0.141805 Eh
Sum of electronic and zero-point Energies -7320.690681 Eh
Sum of electronic and thermal Energies -7320.578399 Eh
Sum of electronic and thermal Enthalpies -7320.577455 Eh
Sum of electronic and thermal Free Energies -7320.828852 Eh

Spin

S^2

S**2 before annihilation = 168.8048

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7782 4.0115 -1.0635 4.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-2303.7283 -1529.1351 -1539.8726 -30.0170 -1.7772 5.7371

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