GENERAL INFO

Title: /18 18_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474277
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H10BN4O
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: -858.646683448 Eh

Energy Value Units
HF -858.6466834 Eh

Spin

S^2

S**2 before annihilation = 0.7792

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5636 -0.0016 -0.0001 6.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5386 -92.6132 -118.4008 0.0033 0.0013 -0.0038

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