GENERAL INFO

Title: /29 29_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474527
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H9BN3
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: -499.398308261 Eh

Energy Value Units
HF -499.3983083 Eh

Spin

S^2

S**2 before annihilation = 0.7899

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4605 -0.0000 0.0010 2.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8493 -69.3992 -72.4840 -0.0001 -0.0014 0.0004

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