GENERAL INFO

Title: SiCo4-Evac-b3lyp-hs-pcm-disp-bbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194761
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Co4O69Si2W18
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: -12 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: -7578.19824197 Eh
Zero-point correction 0.277275 Eh
Thermal correction to Energy 0.385175 Eh
Thermal correction to Enthalpy 0.386119 Eh
Thermal correction to Gibbs Free Energy 0.143348 Eh
Sum of electronic and zero-point Energies -7577.920967 Eh
Sum of electronic and thermal Energies -7577.813067 Eh
Sum of electronic and thermal Enthalpies -7577.812123 Eh
Sum of electronic and thermal Free Energies -7578.054894 Eh

Spin

S^2

S**2 before annihilation = 42.0220

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5815 2.5443 -0.2684 5.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-2241.0523 -1461.8202 -1498.8891 -20.8876 1.0530 -2.5775

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