GENERAL INFO

Title: Fe4-SK-OH_-6_20
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/723
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H3Fe4O70P2W18
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: -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: -7000.19016215 Eh

Spin

S^2

S**2 before annihilation = 99.8630

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1895 -5.3917 -2.3115 5.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-1595.1570 -1201.5699 -1240.2844 -20.1281 -0.5643 3.9621

JOB |

Energies

Energy Value Units
SCF Done: -7000.19016215 Eh
Zero-point correction 0.292773 Eh
Thermal correction to Energy 0.401827 Eh
Thermal correction to Enthalpy 0.402771 Eh
Thermal correction to Gibbs Free Energy 0.158537 Eh
Sum of electronic and zero-point Energies -6999.897389 Eh
Sum of electronic and thermal Energies -6999.788335 Eh
Sum of electronic and thermal Enthalpies -6999.787391 Eh
Sum of electronic and thermal Free Energies -7000.031625 Eh

Spin

S^2

S**2 before annihilation = 99.8630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1895 -5.3917 -2.3115 5.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-1595.1570 -1201.5699 -1240.2843 -20.1281 -0.5643 3.9621

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