GENERAL INFO

Title: GD3bjFe4OH_5_21
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/763
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H3Fe4O70P2W18
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: -5 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: -7000.66540052 Eh

Spin

S^2

S**2 before annihilation = 110.1401

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7463 -2.6190 0.1940 2.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-1489.2586 -1160.5775 -1191.4125 11.1190 -1.6161 20.4842

JOB |

Energies

Energy Value Units
SCF Done: -7000.66540052 Eh
Zero-point correction 0.313276 Eh
Thermal correction to Energy 0.417606 Eh
Thermal correction to Enthalpy 0.418551 Eh
Thermal correction to Gibbs Free Energy 0.183776 Eh
Sum of electronic and zero-point Energies -7000.352124 Eh
Sum of electronic and thermal Energies -7000.247794 Eh
Sum of electronic and thermal Enthalpies -7000.246850 Eh
Sum of electronic and thermal Free Energies -7000.481625 Eh

Spin

S^2

S**2 before annihilation = 110.1401

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7463 -2.6190 0.1940 2.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-1489.2586 -1160.5775 -1191.4125 11.1191 -1.6161 20.4842

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