GENERAL INFO

Title: Fe_N-AlCo3-EoV-b3lyp-hs-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194707
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Al2Co3FeO70W18
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: -13 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: -7537.67369556 Eh

Spin

S^2

S**2 before annihilation = 56.0874

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8734 6.4289 -0.7437 8.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-2332.5577 -1531.9941 -1538.6392 23.5185 -1.8055 0.0661

JOB |

Energies

Energy Value Units
SCF Done: -7537.67369557 Eh
Zero-point correction 0.275981 Eh
Thermal correction to Energy 0.385500 Eh
Thermal correction to Enthalpy 0.386444 Eh
Thermal correction to Gibbs Free Energy 0.140586 Eh
Sum of electronic and zero-point Energies -7537.397715 Eh
Sum of electronic and thermal Energies -7537.288196 Eh
Sum of electronic and thermal Enthalpies -7537.287252 Eh
Sum of electronic and thermal Free Energies -7537.533109 Eh

Spin

S^2

S**2 before annihilation = 56.0874

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8734 6.4289 -0.7437 8.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-2332.5577 -1531.9941 -1538.6392 23.5185 -1.8055 0.0661

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