GENERAL INFO

Title: /66 66_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475406
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H14BN2
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: -447.595121945 Eh

Energy Value Units
HF -447.5951219 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6081 1.4186 0.0001 3.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8551 -58.2909 -71.5130 3.6209 0.0000 -0.0006

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