GENERAL INFO

Title: PCo4-Evac-b3lyp-hs-pcm-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194690
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Co4O69P2W18
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: -10 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: -7681.52391173 Eh
Zero-point correction 0.280597 Eh
Thermal correction to Energy 0.388266 Eh
Thermal correction to Enthalpy 0.389210 Eh
Thermal correction to Gibbs Free Energy 0.146835 Eh
Sum of electronic and zero-point Energies -7681.243314 Eh
Sum of electronic and thermal Energies -7681.135646 Eh
Sum of electronic and thermal Enthalpies -7681.134702 Eh
Sum of electronic and thermal Free Energies -7681.377077 Eh

Spin

S^2

S**2 before annihilation = 42.0217

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1819 2.3067 -0.0025 3.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-2022.1274 -1370.2039 -1415.5154 23.8192 -0.0258 -0.0254

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