GENERAL INFO

Title: /Li8_Ta6 Optimization
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: Li 8 O 19 Ta 6
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -650.984849441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5995 0.5995 -0.5995 1.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1550 -190.1550 -190.1550 -2.9045 2.9045 -2.9045

JOB |

Energies

Energy Value Units
SCF Done: -1832.63102730 Eh
Zero-point correction 0.079362 Eh
Thermal correction to Energy 0.117918 Eh
Thermal correction to Enthalpy 0.118862 Eh
Thermal correction to Gibbs Free Energy 0.016437 Eh
Sum of electronic and zero-point Energies -1832.551665 Eh
Sum of electronic and thermal Energies -1832.513109 Eh
Sum of electronic and thermal Enthalpies -1832.512165 Eh
Sum of electronic and thermal Free Energies -1832.614590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0685 0.0680 -0.0685 0.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.1479 -278.1482 -278.1477 0.1394 -0.1401 0.1395

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