GENERAL INFO

Title: Fe4-SK-OHiOH_-8_21
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/720
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H2Fe4O70P2W18
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: -8 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: -6999.95930590 Eh
Zero-point correction 0.278690 Eh
Thermal correction to Energy 0.387958 Eh
Thermal correction to Enthalpy 0.388902 Eh
Thermal correction to Gibbs Free Energy 0.143854 Eh
Sum of electronic and zero-point Energies -6999.680616 Eh
Sum of electronic and thermal Energies -6999.571348 Eh
Sum of electronic and thermal Enthalpies -6999.570404 Eh
Sum of electronic and thermal Free Energies -6999.815452 Eh

Spin

S^2

S**2 before annihilation = 110.0402

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0020 -0.0063 0.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-1769.3445 -1327.3980 -1311.3028 -25.0583 2.6555 -10.6848

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