GENERAL INFO

Title: siw11pt-5H-4e-S3-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195395
Program: Gaussian 09 ES64L-G09RevD.01
Author: Lang, Zhongling
Formula: H7O40PtSiW11
Calculation type: Single point Structure
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -3 3

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: -4168.96582131 Eh
Zero-point correction 0.229621 Eh
Thermal correction to Energy 0.292847 Eh
Thermal correction to Enthalpy 0.293791 Eh
Thermal correction to Gibbs Free Energy 0.139613 Eh
Sum of electronic and zero-point Energies -4168.736200 Eh
Sum of electronic and thermal Energies -4168.672975 Eh
Sum of electronic and thermal Enthalpies -4168.672030 Eh
Sum of electronic and thermal Free Energies -4168.826208 Eh

Spin

S^2

S**2 before annihilation = 2.0136

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8538 2.0058 14.2442 14.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-685.2599 -689.8804 -636.2668 -1.1811 -0.2780 33.9704

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