GENERAL INFO

Title: /Co3W-WK AtoD_Co3W-OH
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1275
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: -11 17

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: -7287.68450636 Eh

Spin

S^2

S**2 before annihilation = 72.0327

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3570 -0.5395 -6.7439 8.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-2250.0263 -1478.8919 -1509.7700 43.7693 2.7520 -2.5111

JOB |

Energies

Energy Value Units
SCF Done: -7287.68450635 Eh
Zero-point correction 0.294496 Eh
Thermal correction to Energy 0.407168 Eh
Thermal correction to Enthalpy 0.408113 Eh
Thermal correction to Gibbs Free Energy 0.155851 Eh
Sum of electronic and zero-point Energies -7287.390010 Eh
Sum of electronic and thermal Energies -7287.277338 Eh
Sum of electronic and thermal Enthalpies -7287.276394 Eh
Sum of electronic and thermal Free Energies -7287.528656 Eh

Spin

S^2

S**2 before annihilation = 72.0327

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3570 -0.5395 -6.7439 8.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-2250.0263 -1478.8919 -1509.7700 43.7693 2.7520 -2.5110

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