GENERAL INFO

Title: /Rb8_Ta6 Optimization_and_Frequencies_part_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/995
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:

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: -1965.22773630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0658 0.0655 -0.0660 0.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3190 -268.3208 -268.3147 -0.0227 0.0254 -0.0243

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