GENERAL INFO

Title: /calcs/01_Delta_ST/04_R2_DADBP/01_My/4_9_isomer _SP_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320457
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C16H10N2
Calculation type: Single point Structure
Method(s): UPBE1PBE

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -724.409978949 Eh

Energy Value Units
HF -724.4099789 Eh

Spin

S^2

S**2 before annihilation = 1.0470

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0005 0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3337 -81.8902 -108.9437 -11.1850 0.0000 0.0000

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