GENERAL INFO

Title: Fe4-SKprotonated-OH2_-5_21
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2071
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H5Fe4O70P2W18
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -7001.32987018 Eh
Zero-point correction 0.316498 Eh
Thermal correction to Energy 0.426600 Eh
Thermal correction to Enthalpy 0.427544 Eh
Thermal correction to Gibbs Free Energy 0.181491 Eh
Sum of electronic and zero-point Energies -7001.013372 Eh
Sum of electronic and thermal Energies -7000.903270 Eh
Sum of electronic and thermal Enthalpies -7000.902326 Eh
Sum of electronic and thermal Free Energies -7001.148380 Eh

Spin

S^2

S**2 before annihilation = 110.0386

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3104 -2.0348 -0.8756 5.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-1529.6494 -1137.4284 -1206.3661 17.7130 -5.2952 -8.8603

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