GENERAL INFO

Title: e3
Browse item: https://www.iochem-bd.org:443/handle/10/2963
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
-2.2018 0.9780 -0.5146 2.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0712 -23.0816 -25.9353 1.2606 3.3238 0.3066

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