GENERAL INFO

Title: H6PtW6O24(2e_2H)-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194136
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: -2336.64659385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9298 6.9230 -1.5189 7.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.2378 -416.1547 -363.2298 5.5686 -8.5252 -76.6595

JOB |

Energies

Energy Value Units
SCF Done: -2336.64659385 Eh
Zero-point correction 0.171033 Eh
Thermal correction to Energy 0.211351 Eh
Thermal correction to Enthalpy 0.212295 Eh
Thermal correction to Gibbs Free Energy 0.100079 Eh
Sum of electronic and zero-point Energies -2336.475561 Eh
Sum of electronic and thermal Energies -2336.435243 Eh
Sum of electronic and thermal Enthalpies -2336.434299 Eh
Sum of electronic and thermal Free Energies -2336.546515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9298 6.9230 -1.5189 7.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-426.2378 -416.1548 -363.2297 5.5686 -8.5252 -76.6595

Report data Creative Commons License
This HTML file Creative Commons License