GENERAL INFO

Title: /calcs/03_NICS/01_ring_centers/03_My2_DBP/01_precursors/1_6_isomer _css_go_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320329
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -615.090863297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2283 -78.1929 -99.5192 0.9139 0.0000 0.0000

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