GENERAL INFO

Title: Co4-SK-OH_-10_10
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/695
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H3Co4O70P2W18
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 10

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: -7087.40541057 Eh

Spin

S^2

S**2 before annihilation = 24.7873

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7064 7.4528 -1.2870 8.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-1992.7931 -1392.9820 -1409.0849 -21.7503 -3.6183 6.5768

JOB |

Energies

Energy Value Units
SCF Done: -7087.40541058 Eh
Zero-point correction 0.294039 Eh
Thermal correction to Energy 0.402848 Eh
Thermal correction to Enthalpy 0.403793 Eh
Thermal correction to Gibbs Free Energy 0.160586 Eh
Sum of electronic and zero-point Energies -7087.111371 Eh
Sum of electronic and thermal Energies -7087.002562 Eh
Sum of electronic and thermal Enthalpies -7087.001618 Eh
Sum of electronic and thermal Free Energies -7087.244825 Eh

Spin

S^2

S**2 before annihilation = 24.7873

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7064 7.4528 -1.2870 8.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-1992.7931 -1392.9820 -1409.0849 -21.7503 -3.6183 6.5768

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