GENERAL INFO

Title: /calcs/01_Delta_ST/02_R2_DADPA/01_My/n_1 _SP_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320479
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C12H8N2
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: -570.928501522 Eh

Energy Value Units
HF -570.9285015 Eh

Spin

S^2

S**2 before annihilation = 1.1342

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
-63.7351 -75.6487 -84.7884 -12.7792 0.0000 0.0000

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