GENERAL INFO

Title: AlCo4-Evac-b3lyp-hs-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194698
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Al2Co4O69W18
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -14 13

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: -7484.30149916 Eh
Zero-point correction 0.271299 Eh
Thermal correction to Energy 0.380723 Eh
Thermal correction to Enthalpy 0.381668 Eh
Thermal correction to Gibbs Free Energy 0.134300 Eh
Sum of electronic and zero-point Energies -7484.030201 Eh
Sum of electronic and thermal Energies -7483.920776 Eh
Sum of electronic and thermal Enthalpies -7483.919832 Eh
Sum of electronic and thermal Free Energies -7484.167199 Eh

Spin

S^2

S**2 before annihilation = 42.0230

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6162 2.4015 -0.0047 5.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-2484.4488 -1555.4569 -1588.0808 18.1378 -0.0526 -0.0987

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