GENERAL INFO

Title: GD3FeOHFe2FeOH_8_21freq
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/748
Program: Gaussian 16 ES64L-G16RevA.03
Author: Besora, Maria
Formula: H2Fe4O70P2W18
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -8 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: -7000.41245890 Eh
Zero-point correction 0.292264 Eh
Thermal correction to Energy 0.396555 Eh
Thermal correction to Enthalpy 0.397499 Eh
Thermal correction to Gibbs Free Energy 0.163857 Eh
Sum of electronic and zero-point Energies -7000.120195 Eh
Sum of electronic and thermal Energies -7000.015904 Eh
Sum of electronic and thermal Enthalpies -7000.014960 Eh
Sum of electronic and thermal Free Energies -7000.248602 Eh

Spin

S^2

S**2 before annihilation = 110.0402

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 0.0019 -0.0023 0.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-1760.5858 -1327.6948 -1310.0921 23.9567 4.0656 9.7618

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