GENERAL INFO

Title: Fe4-SKprotonated-O_-6_20
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2069
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: -6 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: -7000.20829475 Eh
Zero-point correction 0.293659 Eh
Thermal correction to Energy 0.402591 Eh
Thermal correction to Enthalpy 0.403535 Eh
Thermal correction to Gibbs Free Energy 0.159470 Eh
Sum of electronic and zero-point Energies -6999.914636 Eh
Sum of electronic and thermal Energies -6999.805704 Eh
Sum of electronic and thermal Enthalpies -6999.804760 Eh
Sum of electronic and thermal Free Energies -7000.048825 Eh

Spin

S^2

S**2 before annihilation = 99.8547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6322 6.7748 -4.1406 9.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-1592.1417 -1211.7927 -1235.4429 14.3099 -7.9153 -5.2713

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