GENERAL INFO

Title: H6PtW6O24(3e_3H-O)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194135
Program: Gaussian 09 EM64L-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: -2337.27501553 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9545 -0.1900 -5.2395 6.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-450.8450 -422.6877 -353.9127 10.3725 -22.8930 -72.0390

JOB |

Energies

Energy Value Units
SCF Done: -2337.27501553 Eh
Zero-point correction 0.185386 Eh
Thermal correction to Energy 0.226999 Eh
Thermal correction to Enthalpy 0.227943 Eh
Thermal correction to Gibbs Free Energy 0.111426 Eh
Sum of electronic and zero-point Energies -2337.089629 Eh
Sum of electronic and thermal Energies -2337.048016 Eh
Sum of electronic and thermal Enthalpies -2337.047072 Eh
Sum of electronic and thermal Free Energies -2337.163589 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9545 -0.1900 -5.2395 6.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-450.8450 -422.6877 -353.9127 10.3725 -22.8930 -72.0390

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