GENERAL INFO

Title: H6PtW6O24(3e_3H)-O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194098
Program: Gaussian 09 ES64L-G09RevD.01
Author: Lang, Zhongling
Formula: H9O24PtW6
Calculation type: Geometry optimization Minimum
Method(s): UM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 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: -2337.27907128 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4478 -0.1202 3.1798 7.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-447.1511 -426.5223 -357.2854 2.0354 -32.7787 -79.2459

JOB |

Energies

Energy Value Units
SCF Done: -2337.27907128 Eh
Zero-point correction 0.185432 Eh
Thermal correction to Energy 0.227207 Eh
Thermal correction to Enthalpy 0.228151 Eh
Thermal correction to Gibbs Free Energy 0.111005 Eh
Sum of electronic and zero-point Energies -2337.093640 Eh
Sum of electronic and thermal Energies -2337.051864 Eh
Sum of electronic and thermal Enthalpies -2337.050920 Eh
Sum of electronic and thermal Free Energies -2337.168067 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4478 -0.1202 3.1798 7.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-447.1511 -426.5224 -357.2853 2.0354 -32.7786 -79.2459

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