GENERAL INFO

Title: /41 41_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474829
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H13BN
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: -392.283836898 Eh

Energy Value Units
HF -392.2838369 Eh

Spin

S^2

S**2 before annihilation = 0.7917

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8255 0.2338 0.0001 1.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8993 -57.9624 -65.3766 -0.4655 -0.0011 -0.0049

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