GENERAL INFO

Title: /Co3W-WK D_Co3W-OH2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1271
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H4Co5O70W19
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: -10 18

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: -7287.50341355 Eh

Spin

S^2

S**2 before annihilation = 80.7876

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3012 -0.5117 -6.5049 6.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-2135.2373 -1431.1663 -1466.5484 42.2135 -0.6146 -0.1393

JOB |

Energies

Energy Value Units
SCF Done: -7287.50341355 Eh
Zero-point correction 0.295034 Eh
Thermal correction to Energy 0.407682 Eh
Thermal correction to Enthalpy 0.408626 Eh
Thermal correction to Gibbs Free Energy 0.156571 Eh
Sum of electronic and zero-point Energies -7287.208380 Eh
Sum of electronic and thermal Energies -7287.095731 Eh
Sum of electronic and thermal Enthalpies -7287.094787 Eh
Sum of electronic and thermal Free Energies -7287.346843 Eh

Spin

S^2

S**2 before annihilation = 80.7876

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3012 -0.5117 -6.5049 6.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-2135.2373 -1431.1663 -1466.5484 42.2135 -0.6146 -0.1393

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