GENERAL INFO

Title: /Co3W-WK C_Co3W(H)-OH2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1272
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H5Co5O70W19
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 16

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: -7288.33463434 Eh

Spin

S^2

S**2 before annihilation = 63.7788

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3270 0.9954 4.4355 9.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-2268.0864 -1479.6703 -1510.4451 -44.6439 -5.3512 -0.2834

JOB |

Energies

Energy Value Units
SCF Done: -7288.33463434 Eh
Zero-point correction 0.306042 Eh
Thermal correction to Energy 0.418814 Eh
Thermal correction to Enthalpy 0.419758 Eh
Thermal correction to Gibbs Free Energy 0.167281 Eh
Sum of electronic and zero-point Energies -7288.028592 Eh
Sum of electronic and thermal Energies -7287.915820 Eh
Sum of electronic and thermal Enthalpies -7287.914876 Eh
Sum of electronic and thermal Free Energies -7288.167353 Eh

Spin

S^2

S**2 before annihilation = 63.7788

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3270 0.9954 4.4355 9.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-2268.0864 -1479.6703 -1510.4452 -44.6439 -5.3512 -0.2834

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