GENERAL INFO

Title: /17 17_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474255
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H11BN3O
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: -880.680330191 Eh

Energy Value Units
HF -880.6803302 Eh

Spin

S^2

S**2 before annihilation = 0.7893

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1780 -0.0000 0.0002 5.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9512 -99.4052 -124.2151 -0.0001 0.0061 0.0003

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