GENERAL INFO

Title: SiCo4-Eo-b3lyp-ls-pcmb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194760
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Co4O70Si2W18
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: -12 11

Full point group
Full point group CS NOp 2

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: -7653.30237682 Eh
Zero-point correction 0.281250 Eh
Thermal correction to Energy 0.389496 Eh
Thermal correction to Enthalpy 0.390440 Eh
Thermal correction to Gibbs Free Energy 0.148207 Eh
Sum of electronic and zero-point Energies -7653.021127 Eh
Sum of electronic and thermal Energies -7652.912881 Eh
Sum of electronic and thermal Enthalpies -7652.911936 Eh
Sum of electronic and thermal Free Energies -7653.154169 Eh

Spin

S^2

S**2 before annihilation = 30.0537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8069 -2.9465 -0.0000 8.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-1485.7624 -2198.4173 -1493.2133 -23.2729 -0.0000 0.0000

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