GENERAL INFO

Title: /Rb8_Ta6 Optimization_and_Frequencies
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: O 19 Rb 8 Ta 6
Calculation type: Single point Structure
Method(s):

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: -1965.23929827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0744 0.0741 -0.0746 0.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.7253 -261.7270 -261.7210 -0.0263 0.0293 -0.0282

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