GENERAL INFO

Title: /calcs/01_Delta_ST/02_R2_DADPA/01_My/n_1 _GO_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320480
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C12H8N2
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -570.929120754 Eh

Spin

S^2

S**2 before annihilation = 1.1389

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
-63.9180 -75.6419 -84.7772 -12.7684 0.0000 0.0000

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