GENERAL INFO

Title: /Co2Fe2-WK L_Co2Fe2-O
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1265
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H2Co4Fe2O70W18
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: -7320.30851278 Eh

Spin

S^2

S**2 before annihilation = 156.0735

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1487 5.6462 -0.0230 6.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-2291.9250 -1527.8427 -1539.2015 -29.9739 -2.1539 -2.2222

JOB |

Energies

Energy Value Units
SCF Done: -7320.30851278 Eh
Zero-point correction 0.269953 Eh
Thermal correction to Energy 0.381487 Eh
Thermal correction to Enthalpy 0.382431 Eh
Thermal correction to Gibbs Free Energy 0.132672 Eh
Sum of electronic and zero-point Energies -7320.038560 Eh
Sum of electronic and thermal Energies -7319.927026 Eh
Sum of electronic and thermal Enthalpies -7319.926082 Eh
Sum of electronic and thermal Free Energies -7320.175841 Eh

Spin

S^2

S**2 before annihilation = 156.0735

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1487 5.6462 -0.0230 6.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-2291.9250 -1527.8427 -1539.2015 -29.9740 -2.1539 -2.2222

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