GENERAL INFO

Title: /134 134_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476910
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H9BN
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: -313.596584309 Eh

Energy Value Units
HF -313.5965843 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6614 -0.0012 -3.8855 5.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9224 -43.8167 -53.3959 0.0032 12.3806 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License