GENERAL INFO

Title: PtW6O24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194114
Program: Gaussian 09 ES64L-G09RevD.01
Author: Lang, Zhongling
Formula: O24PtW6
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: -8 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: -2332.59459446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2299 0.1633 0.8662 0.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-623.1318 -568.6521 -492.0268 33.7937 -50.0564 -101.9428

JOB |

Energies

Energy Value Units
SCF Done: -2332.59459446 Eh
Zero-point correction 0.080589 Eh
Thermal correction to Energy 0.116632 Eh
Thermal correction to Enthalpy 0.117576 Eh
Thermal correction to Gibbs Free Energy 0.013214 Eh
Sum of electronic and zero-point Energies -2332.514005 Eh
Sum of electronic and thermal Energies -2332.477963 Eh
Sum of electronic and thermal Enthalpies -2332.477019 Eh
Sum of electronic and thermal Free Energies -2332.581381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2299 0.1633 0.8662 0.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-623.1316 -568.6521 -492.0268 33.7936 -50.0564 -101.9428

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