GENERAL INFO

Title: PCo4-Eooh-b3lyp-ls-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194692
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Co4O71P2W18
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 10

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: -7832.43197327 Eh
Zero-point correction 0.299458 Eh
Thermal correction to Energy 0.409321 Eh
Thermal correction to Enthalpy 0.410265 Eh
Thermal correction to Gibbs Free Energy 0.164420 Eh
Sum of electronic and zero-point Energies -7832.132515 Eh
Sum of electronic and thermal Energies -7832.022653 Eh
Sum of electronic and thermal Enthalpies -7832.021708 Eh
Sum of electronic and thermal Free Energies -7832.267554 Eh

Spin

S^2

S**2 before annihilation = 24.7676

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7419 -7.0879 1.1346 8.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-1990.2629 -1406.9849 -1414.4124 20.2843 -2.5982 5.2857

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