GENERAL INFO

Title: /Keggin/Nb/X=Al/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/59748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: AlNb12O40
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: -17 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: -3943.15797017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0616 -0.1650 0.2391 0.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-1308.7174 -1307.4741 -1306.6859 0.4497 0.1096 -2.2027

JOB |

Energies

Energy Value Units
SCF Done: -3943.15797017 Eh
Zero-point correction 0.123542 Eh
Thermal correction to Energy 0.188554 Eh
Thermal correction to Enthalpy 0.189498 Eh
Thermal correction to Gibbs Free Energy 0.034858 Eh
Sum of electronic and zero-point Energies -3943.034428 Eh
Sum of electronic and thermal Energies -3942.969416 Eh
Sum of electronic and thermal Enthalpies -3942.968472 Eh
Sum of electronic and thermal Free Energies -3943.123112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0616 -0.1650 0.2391 0.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-1308.7173 -1307.4740 -1306.6858 0.4497 0.1096 -2.2027

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