GENERAL INFO

Title: Fe4-SK-O_-7_20
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2072
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H2Fe4O70P2W18
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -7 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: -6999.75496445 Eh
Zero-point correction 0.281811 Eh
Thermal correction to Energy 0.390483 Eh
Thermal correction to Enthalpy 0.391427 Eh
Thermal correction to Gibbs Free Energy 0.147530 Eh
Sum of electronic and zero-point Energies -6999.473153 Eh
Sum of electronic and thermal Energies -6999.364482 Eh
Sum of electronic and thermal Enthalpies -6999.363538 Eh
Sum of electronic and thermal Free Energies -6999.607435 Eh

Spin

S^2

S**2 before annihilation = 99.8591

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1025 9.2696 -0.0281 9.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-1687.3450 -1255.6887 -1278.1323 -22.7436 0.0367 -0.0645

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