GENERAL INFO

Title: siw11pt-5H-4e-Pt-S3-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195394
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: -4168.96673604 Eh
Zero-point correction 0.225376 Eh
Thermal correction to Energy 0.288567 Eh
Thermal correction to Enthalpy 0.289511 Eh
Thermal correction to Gibbs Free Energy 0.135531 Eh
Sum of electronic and zero-point Energies -4168.741360 Eh
Sum of electronic and thermal Energies -4168.678169 Eh
Sum of electronic and thermal Enthalpies -4168.677225 Eh
Sum of electronic and thermal Free Energies -4168.831205 Eh

Spin

S^2

S**2 before annihilation = 2.0118

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0182 4.5286 15.2284 15.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-681.2733 -699.8151 -625.8759 0.8291 0.6144 33.0312

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