GENERAL INFO

Title: /Li8_Ta6 Refreq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: Li 8 O 19 Ta 6
Calculation type: Single point Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 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: -650.984854209 Eh
Zero-point correction 0.078917 Eh
Thermal correction to Energy 0.117751 Eh
Thermal correction to Enthalpy 0.118695 Eh
Thermal correction to Gibbs Free Energy 0.015638 Eh
Sum of electronic and zero-point Energies -650.905938 Eh
Sum of electronic and thermal Energies -650.867103 Eh
Sum of electronic and thermal Enthalpies -650.866159 Eh
Sum of electronic and thermal Free Energies -650.969216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0015 -0.0002 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9076 -274.9063 -274.9071 0.0001 -0.0002 -0.0008

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