GENERAL INFO

Title: /calcs/03_NICS/01_ring_centers/01_My2_DPA/01_precursors/n_2 _css_go_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320326
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C16H10
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2H NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -615.054545264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3653 -76.5758 -99.8125 -0.0053 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License