GENERAL INFO

Title: /99 99_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476144
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H12BN2
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: -408.304905707 Eh

Energy Value Units
HF -408.3049057 Eh

Spin

S^2

S**2 before annihilation = 0.7923

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0271 0.0001 0.1500 4.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5302 -56.1028 -65.4283 -0.0001 0.3602 0.0001

Report data Creative Commons License
This HTML file Creative Commons License