GENERAL INFO

Title: /calcs/01_Delta_ST/04_R2_DADBP/01_My/3_8_isomer _SP_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320454
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: -724.410922800 Eh

Energy Value Units
HF -724.4109228 Eh

Spin

S^2

S**2 before annihilation = 1.0446

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 0.0056 0.0000 0.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8416 -81.6000 -109.0189 -14.9973 0.0000 0.0000

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