GENERAL INFO

Title: /Keggin/W/X=P/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/110110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: O40PW12
Calculation type: Geometry optimization Minimum
Method(s): RBP86
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -3 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: -4162.23287814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0415 0.0070 0.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-668.4000 -668.6356 -668.3866 0.0003 -0.0003 0.2228

JOB |

Energies

Energy Value Units
SCF Done: -4162.23287814 Eh
Zero-point correction 0.143168 Eh
Thermal correction to Energy 0.204218 Eh
Thermal correction to Enthalpy 0.205162 Eh
Thermal correction to Gibbs Free Energy 0.056090 Eh
Sum of electronic and zero-point Energies -4162.089710 Eh
Sum of electronic and thermal Energies -4162.028660 Eh
Sum of electronic and thermal Enthalpies -4162.027716 Eh
Sum of electronic and thermal Free Energies -4162.176788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0415 0.0070 0.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-668.4002 -668.6357 -668.3866 0.0003 -0.0003 0.2228

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