GENERAL INFO

Title: GD3bjFe4O_7_20
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/764
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H2Fe4O70P2W18
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
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: -7000.47775661 Eh

Spin

S^2

S**2 before annihilation = 99.8628

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7604 8.7100 -0.2652 8.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-1675.2715 -1257.1865 -1277.1037 -20.1922 0.4869 -0.6443

JOB |

Energies

Energy Value Units
SCF Done: -7000.47775661 Eh
Zero-point correction 0.303366 Eh
Thermal correction to Energy 0.405806 Eh
Thermal correction to Enthalpy 0.406751 Eh
Thermal correction to Gibbs Free Energy 0.176050 Eh
Sum of electronic and zero-point Energies -7000.174391 Eh
Sum of electronic and thermal Energies -7000.071950 Eh
Sum of electronic and thermal Enthalpies -7000.071006 Eh
Sum of electronic and thermal Free Energies -7000.301707 Eh

Spin

S^2

S**2 before annihilation = 99.8628

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7604 8.7100 -0.2652 8.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-1675.2714 -1257.1866 -1277.1036 -20.1922 0.4869 -0.6443

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