GENERAL INFO

Title: GD3Fe4Or_6_21
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/749
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H2Fe4O70P2W18
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -6 21

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: -6999.97655280 Eh

Spin

S^2

S**2 before annihilation = 110.1222

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5121 0.0122 9.5821 11.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-1581.4109 -1236.5639 -1207.4408 -0.0220 -16.6839 0.0293

JOB |

Energies

Energy Value Units
SCF Done: -6999.97655280 Eh
Zero-point correction 0.296695 Eh
Thermal correction to Energy 0.401051 Eh
Thermal correction to Enthalpy 0.401995 Eh
Thermal correction to Gibbs Free Energy 0.166753 Eh
Sum of electronic and zero-point Energies -6999.679857 Eh
Sum of electronic and thermal Energies -6999.575502 Eh
Sum of electronic and thermal Enthalpies -6999.574558 Eh
Sum of electronic and thermal Free Energies -6999.809800 Eh

Spin

S^2

S**2 before annihilation = 110.1222

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5121 0.0122 9.5821 11.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-1581.4109 -1236.5639 -1207.4407 -0.0220 -16.6839 0.0293

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