GENERAL INFO

Title: GD2Fe4O_7_20
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/741
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H2Fe4O70P2W18
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -7 20

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: -7000.58276659 Eh

Spin

S^2

S**2 before annihilation = 99.8570

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7062 9.1966 -0.0022 9.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-1676.3713 -1255.5437 -1277.5272 -22.1164 0.0204 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -7000.58276659 Eh
Zero-point correction 0.286694 Eh
Thermal correction to Energy 0.393374 Eh
Thermal correction to Enthalpy 0.394318 Eh
Thermal correction to Gibbs Free Energy 0.155647 Eh
Sum of electronic and zero-point Energies -7000.296073 Eh
Sum of electronic and thermal Energies -7000.189393 Eh
Sum of electronic and thermal Enthalpies -7000.188449 Eh
Sum of electronic and thermal Free Energies -7000.427119 Eh

Spin

S^2

S**2 before annihilation = 99.8570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7062 9.1966 -0.0022 9.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-1676.3714 -1255.5436 -1277.5270 -22.1165 0.0205 -0.0108

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