GENERAL INFO

Title: Ni_N-PCo3-Evac-b3lyp-hs-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194732
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Co3NiO69P2W18
Calculation type: Single point TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -10 12

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: -7705.74379469 Eh
Zero-point correction 0.280807 Eh
Thermal correction to Energy 0.388382 Eh
Thermal correction to Enthalpy 0.389327 Eh
Thermal correction to Gibbs Free Energy 0.147142 Eh
Sum of electronic and zero-point Energies -7705.462988 Eh
Sum of electronic and thermal Energies -7705.355412 Eh
Sum of electronic and thermal Enthalpies -7705.354468 Eh
Sum of electronic and thermal Free Energies -7705.596653 Eh

Spin

S^2

S**2 before annihilation = 35.7702

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0506 2.7784 -0.0005 4.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-2017.1882 -1370.4334 -1414.4151 -23.4105 0.0003 -0.0045

Report data Creative Commons License
This HTML file Creative Commons License