GENERAL INFO

Title: H6PtW6O24(4e_4H)-O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194110
Program: Gaussian 09 ES64L-G09RevD.01
Author: Lang, Zhongling
Formula: H10O24PtW6
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 3

Full point group
Full point group C1 NOp 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: -2337.81974956 Eh

Spin

S^2

S**2 before annihilation = 2.0071

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7719 6.1493 -4.7423 8.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-444.3434 -476.5713 -305.7532 -5.8568 0.3262 0.7786

JOB |

Energies

Energy Value Units
SCF Done: -2337.81974956 Eh
Zero-point correction 0.194657 Eh
Thermal correction to Energy 0.237647 Eh
Thermal correction to Enthalpy 0.238591 Eh
Thermal correction to Gibbs Free Energy 0.117873 Eh
Sum of electronic and zero-point Energies -2337.625093 Eh
Sum of electronic and thermal Energies -2337.582102 Eh
Sum of electronic and thermal Enthalpies -2337.581158 Eh
Sum of electronic and thermal Free Energies -2337.701877 Eh

Spin

S^2

S**2 before annihilation = 2.0071

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7719 6.1493 -4.7423 8.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-444.3434 -476.5712 -305.7532 -5.8568 0.3262 0.7786

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