GENERAL INFO

Title: /69 69_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475472
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BN2
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: -485.737113468 Eh

Energy Value Units
HF -485.7371135 Eh

Spin

S^2

S**2 before annihilation = 0.7923

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6229 0.0000 -0.0003 4.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0789 -68.0487 -76.1501 -0.0001 0.0017 0.4927

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