GENERAL INFO

Title: /Keggin/Mo/X=Si/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: Mo12O40Si
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: -4123.22790579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0944 0.0250 -0.0132 0.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-681.8528 -681.9171 -681.8603 -0.0033 0.0500 0.0663

JOB |

Energies

Energy Value Units
SCF Done: -4123.22790579 Eh
Zero-point correction 0.142351 Eh
Thermal correction to Energy 0.202698 Eh
Thermal correction to Enthalpy 0.203642 Eh
Thermal correction to Gibbs Free Energy 0.059189 Eh
Sum of electronic and zero-point Energies -4123.085555 Eh
Sum of electronic and thermal Energies -4123.025208 Eh
Sum of electronic and thermal Enthalpies -4123.024264 Eh
Sum of electronic and thermal Free Energies -4123.168717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0944 0.0251 -0.0133 0.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-681.8528 -681.9169 -681.8603 -0.0031 0.0500 0.0663

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