GENERAL INFO

Title: bs1Fe4-SK-OO_-7_20decoord
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/699
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H2Fe4O71P2W18
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: -7074.27375281 Eh

Spin

S^2

S**2 before annihilation = 99.8400

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1653 -1.7922 -1.4400 2.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-1756.5085 -1272.9428 -1332.7997 -14.5762 2.7556 -2.9906

JOB |

Energies

Energy Value Units
SCF Done: -7074.27375280 Eh
Zero-point correction 0.281578 Eh
Thermal correction to Energy 0.393672 Eh
Thermal correction to Enthalpy 0.394616 Eh
Thermal correction to Gibbs Free Energy 0.139933 Eh
Sum of electronic and zero-point Energies -7073.992174 Eh
Sum of electronic and thermal Energies -7073.880081 Eh
Sum of electronic and thermal Enthalpies -7073.879137 Eh
Sum of electronic and thermal Free Energies -7074.133820 Eh

Spin

S^2

S**2 before annihilation = 99.8400

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1653 -1.7922 -1.4400 2.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-1756.5084 -1272.9428 -1332.7997 -14.5762 2.7556 -2.9906

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