GENERAL INFO

Title: siw11pt-5H-4e-H2-S1-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195389
Program: Gaussian 09 ES64L-G09RevD.01
Author: Lang, Zhongling
Formula: H7O40PtSiW11
Calculation type: Single point Structure
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -3 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: -4168.97030752 Eh
Zero-point correction 0.222176 Eh
Thermal correction to Energy 0.286457 Eh
Thermal correction to Enthalpy 0.287402 Eh
Thermal correction to Gibbs Free Energy 0.131610 Eh
Sum of electronic and zero-point Energies -4168.748131 Eh
Sum of electronic and thermal Energies -4168.683850 Eh
Sum of electronic and thermal Enthalpies -4168.682906 Eh
Sum of electronic and thermal Free Energies -4168.838698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1149 34.6622 35.8283 51.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-683.2288 -776.7748 -739.7851 38.6822 43.0388 -59.7382

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