GENERAL INFO

Title: Int2a2-cis-nbo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/518
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 38 H 46 Al 1 Cl 1 N 1 O 6
Calculation type: Single point Structure
Method(s): RB97D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -1998.47172661 Eh

Energy Value Units
HF -1998.4717266 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8621 -43.1984 7.4783 44.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-345.0915 -721.7573 -345.6701 -88.4700 -0.4073 56.4870

Report data Creative Commons License
This HTML file Creative Commons License