GENERAL INFO

Title: /calcs/01_Delta_ST/03_R2_DBP/03_PDM/2_7_isomer _SP_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320587
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C42H20Cl8
Calculation type: Single point Structure
Method(s): UPBE1PBE

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -5291.33251906 Eh

Energy Value Units
HF -5291.3325191 Eh

Spin

S^2

S**2 before annihilation = 2.1536

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.8522 -294.4887 -351.5722 0.1009 2.1370 2.4756

Report data Creative Commons License
This HTML file Creative Commons License