GENERAL INFO

Title: Fe_N-PCo3-EoohIV-b3lyp-ls-pcm_fromAlb_chg9bb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194738
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 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: -7810.63065621 Eh

Spin

S^2

S**2 before annihilation = 36.8441

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5287 -4.3947 -2.0675 8.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-1901.9233 -1351.1861 -1376.9995 13.9849 4.4013 -1.0825

JOB |

Energies

Energy Value Units
SCF Done: -7810.63065621 Eh
Zero-point correction 0.295720 Eh
Thermal correction to Energy 0.406650 Eh
Thermal correction to Enthalpy 0.407595 Eh
Thermal correction to Gibbs Free Energy 0.158352 Eh
Sum of electronic and zero-point Energies -7810.334936 Eh
Sum of electronic and thermal Energies -7810.224006 Eh
Sum of electronic and thermal Enthalpies -7810.223062 Eh
Sum of electronic and thermal Free Energies -7810.472304 Eh

Spin

S^2

S**2 before annihilation = 36.8441

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5287 -4.3947 -2.0675 8.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-1901.9233 -1351.1861 -1376.9995 13.9849 4.4013 -1.0825

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