GENERAL INFO

Title: /Rb8_Ta6 TD-DFT
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: O 19 Rb 8 Ta 6
Calculation type: Single point Structure
Method(s): RPBE1PBE TD-FC

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: -1965.77311109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0386 0.0383 -0.0387 0.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.2209 -283.2218 -283.2184 -0.0040 0.0051 -0.0046

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