GENERAL INFO

Title: Fe4-SK-O_-8_19
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2075
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H2Fe4O70P2W18
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: -8 19

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: -6999.93878351 Eh

Spin

S^2

S**2 before annihilation = 90.1056

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1718 6.3414 0.0306 7.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-1792.4428 -1306.3404 -1318.2707 32.2902 -2.0393 0.6565

JOB |

Energies

Energy Value Units
SCF Done: -6999.93878351 Eh
Zero-point correction 0.281329 Eh
Thermal correction to Energy 0.390386 Eh
Thermal correction to Enthalpy 0.391330 Eh
Thermal correction to Gibbs Free Energy 0.146330 Eh
Sum of electronic and zero-point Energies -6999.657454 Eh
Sum of electronic and thermal Energies -6999.548398 Eh
Sum of electronic and thermal Enthalpies -6999.547454 Eh
Sum of electronic and thermal Free Energies -6999.792453 Eh

Spin

S^2

S**2 before annihilation = 90.1056

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1718 6.3414 0.0306 7.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-1792.4427 -1306.3404 -1318.2706 32.2902 -2.0393 0.6565

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