GENERAL INFO

Title: Co4-SK-OH-11_13
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/694
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: -11 13

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: -7087.57591789 Eh

Spin

S^2

S**2 before annihilation = 42.0223

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3688 11.2355 -1.0056 11.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-2105.4712 -1461.2192 -1446.0118 -27.6772 -5.5001 4.8862

JOB |

Energies

Energy Value Units
SCF Done: -7087.57591789 Eh
Zero-point correction 0.291147 Eh
Thermal correction to Energy 0.401312 Eh
Thermal correction to Enthalpy 0.402256 Eh
Thermal correction to Gibbs Free Energy 0.154921 Eh
Sum of electronic and zero-point Energies -7087.284771 Eh
Sum of electronic and thermal Energies -7087.174606 Eh
Sum of electronic and thermal Enthalpies -7087.173662 Eh
Sum of electronic and thermal Free Energies -7087.420997 Eh

Spin

S^2

S**2 before annihilation = 42.0223

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3688 11.2355 -1.0056 11.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-2105.4712 -1461.2192 -1446.0119 -27.6772 -5.5000 4.8862

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