GENERAL INFO

Title: Fe_nnHS-PCo4-Eoh-b3lyp-ls-pcmb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194766
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Co3FeO70P2W18
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 11

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: -7735.66754714 Eh
Zero-point correction 0.295772 Eh
Thermal correction to Energy 0.404497 Eh
Thermal correction to Enthalpy 0.405441 Eh
Thermal correction to Gibbs Free Energy 0.162028 Eh
Sum of electronic and zero-point Energies -7735.371776 Eh
Sum of electronic and thermal Energies -7735.263050 Eh
Sum of electronic and thermal Enthalpies -7735.262106 Eh
Sum of electronic and thermal Free Energies -7735.505519 Eh

Spin

S^2

S**2 before annihilation = 30.0283

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5895 7.0407 1.2777 7.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-1990.5075 -1395.4353 -1409.2004 26.8513 -0.6754 -6.5765

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