GENERAL INFO

Title: /7_membered_lactone/Optimisations Reactants
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Bandeira, Nuno
Formula: C 19 H 30 N 4 O 2
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1111.18109227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2865 -0.0277 -0.7784 0.8299

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4829 -151.1872 -149.6554 -0.9907 -7.0270 -0.9294

Report data Creative Commons License
This HTML file Creative Commons License