GENERAL INFO

Title: /Keggin/Nb/X=Si/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: Nb12O40Si
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: -16 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: -3990.19676204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0939 -0.5722 -0.5659 0.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-1255.2673 -1251.5268 -1253.4355 -0.4106 -0.5290 0.6143

JOB |

Energies

Energy Value Units
SCF Done: -3990.19676204 Eh
Zero-point correction 0.126713 Eh
Thermal correction to Energy 0.191227 Eh
Thermal correction to Enthalpy 0.192171 Eh
Thermal correction to Gibbs Free Energy 0.037929 Eh
Sum of electronic and zero-point Energies -3990.070049 Eh
Sum of electronic and thermal Energies -3990.005535 Eh
Sum of electronic and thermal Enthalpies -3990.004591 Eh
Sum of electronic and thermal Free Energies -3990.158833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0939 -0.5722 -0.5659 0.8102

Quadrupole moment

XX YY ZZ XY XZ YZ
-1255.2669 -1251.5263 -1253.4352 -0.4106 -0.5290 0.6144

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