GENERAL INFO

Title: Fe_N-PCo3-EoohIV-b3lyp-hs-pcm_fromLSbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194737
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Co3FeO71P2W18
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 14

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: -7810.63744353 Eh

Spin

S^2

S**2 before annihilation = 48.8574

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1686 -8.5276 0.0037 9.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-1878.9486 -1365.5265 -1373.7103 -18.7752 0.0208 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -7810.63744353 Eh
Zero-point correction 0.297495 Eh
Thermal correction to Energy 0.408130 Eh
Thermal correction to Enthalpy 0.409074 Eh
Thermal correction to Gibbs Free Energy 0.161187 Eh
Sum of electronic and zero-point Energies -7810.339948 Eh
Sum of electronic and thermal Energies -7810.229314 Eh
Sum of electronic and thermal Enthalpies -7810.228369 Eh
Sum of electronic and thermal Free Energies -7810.476256 Eh

Spin

S^2

S**2 before annihilation = 48.8574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1686 -8.5276 0.0037 9.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-1878.9486 -1365.5265 -1373.7103 -18.7752 0.0208 0.0085

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