GENERAL INFO

Title: FePCo3-EvacIII-b3lyp-hs-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194743
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Co3FeO69P2W18
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -9 15

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: -7659.73326018 Eh

Spin

S^2

S**2 before annihilation = 56.0268

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0851 0.7246 0.0027 8.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-1916.0199 -1323.3429 -1375.4115 19.5930 -0.0099 -0.0338

JOB |

Energies

Energy Value Units
SCF Done: -7659.73326018 Eh
Zero-point correction 0.279838 Eh
Thermal correction to Energy 0.388011 Eh
Thermal correction to Enthalpy 0.388955 Eh
Thermal correction to Gibbs Free Energy 0.143012 Eh
Sum of electronic and zero-point Energies -7659.453423 Eh
Sum of electronic and thermal Energies -7659.345249 Eh
Sum of electronic and thermal Enthalpies -7659.344305 Eh
Sum of electronic and thermal Free Energies -7659.590248 Eh

Spin

S^2

S**2 before annihilation = 56.0268

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0851 0.7246 0.0027 8.1175

Quadrupole moment

XX YY ZZ XY XZ YZ
-1916.0199 -1323.3429 -1375.4115 19.5930 -0.0099 -0.0338

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