GENERAL INFO

Title: Fe4-SKprotonated-OH_-6_21
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2070
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H4Fe4O70P2W18
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: -6 21

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: -7000.87921735 Eh
Zero-point correction 0.303693 Eh
Thermal correction to Energy 0.413403 Eh
Thermal correction to Enthalpy 0.414348 Eh
Thermal correction to Gibbs Free Energy 0.168975 Eh
Sum of electronic and zero-point Energies -7000.575524 Eh
Sum of electronic and thermal Energies -7000.465814 Eh
Sum of electronic and thermal Enthalpies -7000.464870 Eh
Sum of electronic and thermal Free Energies -7000.710242 Eh

Spin

S^2

S**2 before annihilation = 110.0399

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0565 5.8485 1.2828 7.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-1600.2418 -1210.5645 -1237.0644 -17.4487 -6.8247 7.1058

Report data Creative Commons License
This HTML file Creative Commons License