GENERAL INFO

Title: /78 78_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475670
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H8BN4
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: -477.344215406 Eh

Energy Value Units
HF -477.3442154 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6296 3.0901 0.1981 3.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8195 -51.6043 -69.6249 -2.7373 0.5293 0.5830

Report data Creative Commons License
This HTML file Creative Commons License