GENERAL INFO

Title: SiCo4-Eoh-b3lyp-ls-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194757
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Co4O70Si2W18
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 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: -7653.97569402 Eh
Zero-point correction 0.293473 Eh
Thermal correction to Energy 0.401862 Eh
Thermal correction to Enthalpy 0.402806 Eh
Thermal correction to Gibbs Free Energy 0.161003 Eh
Sum of electronic and zero-point Energies -7653.682221 Eh
Sum of electronic and thermal Energies -7653.573832 Eh
Sum of electronic and thermal Enthalpies -7653.572888 Eh
Sum of electronic and thermal Free Energies -7653.814691 Eh

Spin

S^2

S**2 before annihilation = 24.8223

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4379 7.1495 -1.1921 7.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-2205.2787 -1486.6140 -1493.3976 -26.2569 -1.2354 5.9034

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