GENERAL INFO

Title: /Cs1_Nb6 DFT_stability
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: Cs 1 Nb 6 O 19
Calculation type: Single point Structure
Method(s): RPBE1PBE

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -7 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: -1792.38294470 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5506 -12.3821 -12.3415 21.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-446.3206 -449.4093 -454.0799 -36.7741 -34.3155 32.9073

Report data Creative Commons License
This HTML file Creative Commons License