GENERAL INFO

Title: /79 79_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475691
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BN3
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: -542.371468174 Eh

Energy Value Units
HF -542.3714682 Eh

Spin

S^2

S**2 before annihilation = 0.7786

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2565 -0.0003 0.0005 2.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2365 -76.1402 -80.9871 -0.0017 -0.0000 -2.3678

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