GENERAL INFO

Title: /calcs/03_NICS/01_ring_centers/02_My2_DADPA/01_precursors/n_1 _css_go_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320318
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C10H6N2
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -493.619589859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0004 0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6745 -73.0522 -71.4663 -5.7496 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License