GENERAL INFO

Title: /Heptametalates/Mo/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: Mo7O24
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: -6 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: -2286.87820422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.0131 -136.9342 136.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-471.9236 -571.3005 -1058.1841 1.8340 0.0101 -0.0748

JOB |

Energies

Energy Value Units
SCF Done: -2286.87820422 Eh
Zero-point correction 0.078368 Eh
Thermal correction to Energy 0.114688 Eh
Thermal correction to Enthalpy 0.115633 Eh
Thermal correction to Gibbs Free Energy 0.012572 Eh
Sum of electronic and zero-point Energies -2286.799836 Eh
Sum of electronic and thermal Energies -2286.763516 Eh
Sum of electronic and thermal Enthalpies -2286.762572 Eh
Sum of electronic and thermal Free Energies -2286.865632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.0131 -136.9342 136.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-471.9241 -571.3009 -1058.1845 1.8342 0.0101 -0.0748

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