GENERAL INFO

Title: /Decametalates/Nb/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/110083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: Nb10O28
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: -2681.66029039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0125 -0.0073 0.0219 0.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-599.7754 -720.4715 -546.9988 0.7790 -19.6622 0.3706

JOB |

Energies

Energy Value Units
SCF Done: -2681.66029039 Eh
Zero-point correction 0.092625 Eh
Thermal correction to Energy 0.137924 Eh
Thermal correction to Enthalpy 0.138868 Eh
Thermal correction to Gibbs Free Energy 0.021847 Eh
Sum of electronic and zero-point Energies -2681.567665 Eh
Sum of electronic and thermal Energies -2681.522367 Eh
Sum of electronic and thermal Enthalpies -2681.521422 Eh
Sum of electronic and thermal Free Energies -2681.638443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0125 -0.0073 0.0220 0.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-599.7753 -720.4719 -546.9988 0.7789 -19.6622 0.3707

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