GENERAL INFO

Title: Fe4-SK-OH2_-6_21
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/727
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: -6 21

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: -7000.88531595 Eh

Spin

S^2

S**2 before annihilation = 110.0393

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-1182.9799 -1619.8420 -1248.1342 -22.7680 0.0013 0.0115

JOB |

Energies

Energy Value Units
SCF Done: -7000.88531594 Eh
Zero-point correction 0.304546 Eh
Thermal correction to Energy 0.414326 Eh
Thermal correction to Enthalpy 0.415271 Eh
Thermal correction to Gibbs Free Energy 0.169505 Eh
Sum of electronic and zero-point Energies -7000.580770 Eh
Sum of electronic and thermal Energies -7000.470990 Eh
Sum of electronic and thermal Enthalpies -7000.470045 Eh
Sum of electronic and thermal Free Energies -7000.715811 Eh

Spin

S^2

S**2 before annihilation = 110.0393

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-1182.9791 -1619.8412 -1248.1334 -22.7680 0.0011 0.0125

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