GENERAL INFO

Title: /calcs/03_NICS/01_ring_centers/04_My2_DADBP/01_precursors/1_6_isomer _css_go_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320322
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C14H8N2
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: -647.148690412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7666 -84.5141 -95.5470 -8.5423 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License