GENERAL INFO

Title: Ni_N-PCo3-Eooh-b3lyp-ls-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194734
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Co3NiO71P2W18
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 11

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: -7856.63374354 Eh
Zero-point correction 0.296951 Eh
Thermal correction to Energy 0.408614 Eh
Thermal correction to Enthalpy 0.409558 Eh
Thermal correction to Gibbs Free Energy 0.157670 Eh
Sum of electronic and zero-point Energies -7856.336793 Eh
Sum of electronic and thermal Energies -7856.225129 Eh
Sum of electronic and thermal Enthalpies -7856.224185 Eh
Sum of electronic and thermal Free Energies -7856.476073 Eh

Spin

S^2

S**2 before annihilation = 30.9624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9120 5.1246 -0.1058 5.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-2039.9873 -1342.3202 -1429.7373 -19.7290 -0.3032 1.0230

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