GENERAL INFO

Title: /Cs8_Ta6 TD-DFT_stability
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Serapian, Stefano
Formula: Cs 8 O 19 Ta 6
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: -1934.24463196 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.6524 -314.6534 -314.6540 -0.0005 0.0008 -0.0015

Report data Creative Commons License
This HTML file Creative Commons License