GENERAL INFO

Title: /calcs/03_NICS/01_ring_centers/02_My2_DADPA/01_precursors/n_0 _css_go_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320317
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C6H4N2
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: -340.108125747 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
-47.6899 -37.9084 -47.1451 7.0513 0.0000 0.0000

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