GENERAL INFO

Title: /12 12_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474146
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H6BN6
Calculation type: Single point Structure
Method(s): UwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -699.930793294 Eh

Energy Value Units
HF -699.9307933 Eh

Spin

S^2

S**2 before annihilation = 0.7778

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5742 0.0000 0.0009 15.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3883 -97.3772 -92.0114 -0.0002 -0.0010 0.0011

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