GENERAL INFO

Title: /43 43_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474875
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H13BN
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: -430.411724358 Eh

Energy Value Units
HF -430.4117244 Eh

Spin

S^2

S**2 before annihilation = 0.7859

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1313 0.0002 0.0002 0.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0024 -63.1198 -69.7208 -0.0010 0.0008 0.5628

Report data Creative Commons License
This HTML file Creative Commons License