GENERAL INFO

Title: Fe4-SK-OH2_-5_22
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2074
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H4Fe4O70P2W18
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -5 22

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: -7000.64039006 Eh

Spin

S^2

S**2 before annihilation = 120.8000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6488 -5.6146 0.0063 5.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-1135.2974 -1518.4070 -1207.3053 -19.2510 -0.0150 -0.0188

JOB |

Energies

Energy Value Units
SCF Done: -7000.64039006 Eh
Zero-point correction 0.302961 Eh
Thermal correction to Energy 0.413743 Eh
Thermal correction to Enthalpy 0.414687 Eh
Thermal correction to Gibbs Free Energy 0.166398 Eh
Sum of electronic and zero-point Energies -7000.337429 Eh
Sum of electronic and thermal Energies -7000.226647 Eh
Sum of electronic and thermal Enthalpies -7000.225703 Eh
Sum of electronic and thermal Free Energies -7000.473992 Eh

Spin

S^2

S**2 before annihilation = 120.8000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6488 -5.6146 0.0063 5.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-1135.2974 -1518.4069 -1207.3052 -19.2510 -0.0150 -0.0188

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