GENERAL INFO

Title: Co4-SK-O-10_11
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/693
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H2Co4O70P2W18
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 11

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: -7086.73266461 Eh

Spin

S^2

S**2 before annihilation = 30.0464

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1600 7.9568 0.0211 8.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-1984.1771 -1394.3101 -1408.4638 24.4490 0.0451 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -7086.73266461 Eh
Zero-point correction 0.282309 Eh
Thermal correction to Energy 0.390682 Eh
Thermal correction to Enthalpy 0.391626 Eh
Thermal correction to Gibbs Free Energy 0.149064 Eh
Sum of electronic and zero-point Energies -7086.450355 Eh
Sum of electronic and thermal Energies -7086.341983 Eh
Sum of electronic and thermal Enthalpies -7086.341039 Eh
Sum of electronic and thermal Free Energies -7086.583600 Eh

Spin

S^2

S**2 before annihilation = 30.0464

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1600 7.9568 0.0211 8.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-1984.1771 -1394.3101 -1408.4638 24.4490 0.0451 0.0109

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