GENERAL INFO

Title: Fe_N-AlCo3-Evac3-b3lyp-hs-pcmbb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194711
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Al2Co3FeO69W18
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: -7462.55978340 Eh

Spin

S^2

S**2 before annihilation = 56.0274

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3040 2.0663 0.0018 7.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-2362.3259 -1508.4158 -1546.6113 17.4990 -0.0105 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -7462.55978340 Eh
Zero-point correction 0.272970 Eh
Thermal correction to Energy 0.381554 Eh
Thermal correction to Enthalpy 0.382498 Eh
Thermal correction to Gibbs Free Energy 0.137771 Eh
Sum of electronic and zero-point Energies -7462.286813 Eh
Sum of electronic and thermal Energies -7462.178230 Eh
Sum of electronic and thermal Enthalpies -7462.177285 Eh
Sum of electronic and thermal Free Energies -7462.422012 Eh

Spin

S^2

S**2 before annihilation = 56.0274

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3040 2.0663 0.0018 7.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-2362.3259 -1508.4158 -1546.6113 17.4990 -0.0105 -0.0057

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