GENERAL INFO

Title: /32 32_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474610
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H9BF3N2
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: -820.430406993 Eh

Energy Value Units
HF -820.430407 Eh

Spin

S^2

S**2 before annihilation = 0.7629

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6130 -1.6938 0.5168 7.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5886 -83.7979 -95.9715 5.0831 -0.3061 -0.1742

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