GENERAL INFO

Title: TS-H6PtW6O24(3e_3H)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194096
Program: Gaussian 09 ES64L-G09RevD.01
Author: Lang, Zhongling
Formula: H9O24PtW6
Calculation type: Geometry optimization TS
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: -2337.21884799 Eh

Spin

S^2

S**2 before annihilation = 0.7521

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8355 1.7851 -1.1827 8.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-446.4671 -417.1177 -363.7807 7.8978 -13.9349 -76.8475

JOB |

Energies

Energy Value Units
SCF Done: -2337.21884799 Eh
Zero-point correction 0.179163 Eh
Thermal correction to Energy 0.218792 Eh
Thermal correction to Enthalpy 0.219737 Eh
Thermal correction to Gibbs Free Energy 0.108488 Eh
Sum of electronic and zero-point Energies -2337.039685 Eh
Sum of electronic and thermal Energies -2337.000056 Eh
Sum of electronic and thermal Enthalpies -2336.999111 Eh
Sum of electronic and thermal Free Energies -2337.110360 Eh

Spin

S^2

S**2 before annihilation = 0.7521

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8355 1.7851 -1.1827 8.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-446.4669 -417.1176 -363.7806 7.8978 -13.9348 -76.8475

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