GENERAL INFO

Title: /30 30_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474570
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H8BN2
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: -405.869798057 Eh

Energy Value Units
HF -405.8697981 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9800 0.0000 0.0002 6.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7102 -48.4198 -65.0789 0.0003 0.0014 -0.0011

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