GENERAL INFO

Title: H6PtW6O24(2e_2H)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lang, Zhongling
Formula: H8O24PtW6
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 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: -2336.73112094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0214 -0.0444 0.2641 0.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.2033 -419.3665 -362.4029 9.7750 -17.8830 -80.8029

JOB |

Energies

Energy Value Units
SCF Done: -2336.73112094 Eh
Zero-point correction 0.175457 Eh
Thermal correction to Energy 0.215934 Eh
Thermal correction to Enthalpy 0.216878 Eh
Thermal correction to Gibbs Free Energy 0.103179 Eh
Sum of electronic and zero-point Energies -2336.555664 Eh
Sum of electronic and thermal Energies -2336.515187 Eh
Sum of electronic and thermal Enthalpies -2336.514243 Eh
Sum of electronic and thermal Free Energies -2336.627942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0214 -0.0444 0.2641 0.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.2034 -419.3667 -362.4030 9.7751 -17.8830 -80.8030

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