GENERAL INFO

Title: /Cs8_Nb6 DFT_stability
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: Cs 8 Nb 6 O 19
Calculation type: Single point Structure
Method(s): RPBE1PBE

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: -1933.24140606 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.1071 -302.1072 -302.1069 -0.0006 0.0012 -0.0011

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