GENERAL INFO

Title: /Wells_Dawson/Mo/X=Si/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/110134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: Mo18O62Si2
Calculation type: Geometry optimization Minimum
Method(s): nosymm bp86
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: -6480.47885548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1410 -0.0001 -0.0006 0.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-1155.4985 -1154.9596 -1460.3941 -0.0033 0.0064 1.3384

JOB |

Energies

Energy Value Units
SCF Done: -6480.47885547 Eh
Zero-point correction 0.220655 Eh
Thermal correction to Energy 0.316016 Eh
Thermal correction to Enthalpy 0.316960 Eh
Thermal correction to Gibbs Free Energy 0.103257 Eh
Sum of electronic and zero-point Energies -6480.258201 Eh
Sum of electronic and thermal Energies -6480.162840 Eh
Sum of electronic and thermal Enthalpies -6480.161895 Eh
Sum of electronic and thermal Free Energies -6480.375598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1410 -0.0001 -0.0006 0.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-1155.4967 -1154.9573 -1460.3918 -0.0033 0.0064 1.3380

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