GENERAL INFO

Title: /Decametalates/Ta/OPT_IR OPT_IR
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/110084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: O28Ta10
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: -2682.39558566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 -0.0024 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-614.1061 -742.4509 -556.6903 0.8673 -21.3411 0.3402

JOB |

Energies

Energy Value Units
SCF Done: -2682.39558566 Eh
Zero-point correction 0.091321 Eh
Thermal correction to Energy 0.137693 Eh
Thermal correction to Enthalpy 0.138637 Eh
Thermal correction to Gibbs Free Energy 0.015488 Eh
Sum of electronic and zero-point Energies -2682.304265 Eh
Sum of electronic and thermal Energies -2682.257893 Eh
Sum of electronic and thermal Enthalpies -2682.256949 Eh
Sum of electronic and thermal Free Energies -2682.380098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 -0.0024 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-614.1060 -742.4510 -556.6904 0.8673 -21.3411 0.3403

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