GENERAL INFO

Title: /calcs/03_NICS/01_ring_centers/04_My2_DADBP/01_precursors/2_7_isomer _css_go_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320320
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C22H12N2
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: -954.142663436 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
-101.5122 -120.3277 -144.1114 12.6633 0.0000 0.0000

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