GENERAL INFO

Title: /calcs/01_Delta_ST/02_R2_DADPA/01_My/n_2 _SP_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320485
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 3

JOB |

Energies

Energy Value Units
SCF Done: -724.414506093 Eh

Energy Value Units
HF -724.4145061 Eh

Spin

S^2

S**2 before annihilation = 2.1787

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
-83.2295 -95.1185 -109.0678 -17.5700 0.0000 0.0000

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