GENERAL INFO

Title: Fe4-SK-OH_-7_21
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2076
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H3Fe4O70P2W18
Calculation type: Single point Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -7 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: -7000.42562932 Eh
Zero-point correction 0.291687 Eh
Thermal correction to Energy 0.401162 Eh
Thermal correction to Enthalpy 0.402106 Eh
Thermal correction to Gibbs Free Energy 0.156824 Eh
Sum of electronic and zero-point Energies -7000.133942 Eh
Sum of electronic and thermal Energies -7000.024467 Eh
Sum of electronic and thermal Enthalpies -7000.023523 Eh
Sum of electronic and thermal Free Energies -7000.268805 Eh

Spin

S^2

S**2 before annihilation = 110.0398

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3466 -7.9817 -1.0409 8.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-1693.9121 -1256.0830 -1279.5186 -24.2503 1.2951 -5.8124

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