GENERAL INFO

Title: Fe4-SK-OOH2_-7_20
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/717
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H4Fe4O71P2W18
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: -7 20

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: -7076.15912024 Eh

Spin

S^2

S**2 before annihilation = 99.7952

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1246 2.2115 -3.3343 5.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-1738.4150 -1208.5817 -1297.0742 28.3224 1.8903 -7.8674

JOB |

Energies

Energy Value Units
SCF Done: -7076.15912024 Eh
Zero-point correction 0.305804 Eh
Thermal correction to Energy 0.416672 Eh
Thermal correction to Enthalpy 0.417616 Eh
Thermal correction to Gibbs Free Energy 0.169055 Eh
Sum of electronic and zero-point Energies -7075.853316 Eh
Sum of electronic and thermal Energies -7075.742448 Eh
Sum of electronic and thermal Enthalpies -7075.741504 Eh
Sum of electronic and thermal Free Energies -7075.990066 Eh

Spin

S^2

S**2 before annihilation = 99.7952

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1246 2.2115 -3.3343 5.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-1738.4150 -1208.5817 -1297.0742 28.3224 1.8903 -7.8674

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