GENERAL INFO

Title: tsD+E+IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330977
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C20H33
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -781.584845920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7288 -3.4681 1.2749 4.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1597 -108.2585 -112.1809 2.5306 -0.3023 1.1009

Report data Creative Commons License
This HTML file Creative Commons License