GENERAL INFO

Title: /Keggin/W/X=Si/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/110113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: O40SiW12
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: -4 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: -4110.58627123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0048 0.0476 0.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-707.7089 -707.8634 -707.6649 0.0001 0.0000 0.0944

JOB |

Energies

Energy Value Units
SCF Done: -4110.58627124 Eh
Zero-point correction 0.141616 Eh
Thermal correction to Energy 0.202675 Eh
Thermal correction to Enthalpy 0.203619 Eh
Thermal correction to Gibbs Free Energy 0.054665 Eh
Sum of electronic and zero-point Energies -4110.444655 Eh
Sum of electronic and thermal Energies -4110.383596 Eh
Sum of electronic and thermal Enthalpies -4110.382652 Eh
Sum of electronic and thermal Free Energies -4110.531606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0049 0.0476 0.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-707.7090 -707.8633 -707.6649 0.0001 0.0000 0.0943

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