GENERAL INFO

Title: b6e
Browse item: https://www.iochem-bd.org:443/handle/10/2954
Program: Gaussian 09 EM64L-G09RevA.02
Author: García Muelas, Rodrigo: Institute of Chemical Research of Catalonia
Formula:
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3436 -0.1789 -0.9358 1.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4257 -46.9719 -42.3135 0.2774 1.3509 4.0639

Report data Creative Commons License
This HTML file Creative Commons License