GENERAL INFO

Title: Fe_nnHS-PCo4-Eo-b3lyp-ls-pcmb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194769
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Co3FeO70P2W18
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: -10 12

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -7734.99462620 Eh
Zero-point correction 0.283816 Eh
Thermal correction to Energy 0.392213 Eh
Thermal correction to Enthalpy 0.393157 Eh
Thermal correction to Gibbs Free Energy 0.150084 Eh
Sum of electronic and zero-point Energies -7734.710810 Eh
Sum of electronic and thermal Energies -7734.602413 Eh
Sum of electronic and thermal Enthalpies -7734.601469 Eh
Sum of electronic and thermal Free Energies -7734.844542 Eh

Spin

S^2

S**2 before annihilation = 35.7965

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6084 8.0224 -0.0283 8.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-1982.9551 -1395.9056 -1408.6481 24.5266 -0.0316 -0.2474

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