GENERAL INFO

Title: /91 91_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475990
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: H5BN
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: -82.5541520570 Eh

Energy Value Units
HF -82.5541521 Eh

Spin

S^2

S**2 before annihilation = 0.7528

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6626 -0.0000 0.8455 5.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7732 -15.3625 -16.3899 -0.0000 0.9083 0.0000

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