GENERAL INFO

Title: /80 80_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475734
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: -408.328842811 Eh

Energy Value Units
HF -408.3288428 Eh

Spin

S^2

S**2 before annihilation = 0.7556

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7957 0.0001 0.0001 3.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8476 -53.5401 -64.4815 0.0008 -0.0001 0.6665

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