GENERAL INFO

Title: /89 89_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475930
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H17BN
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: -318.431434806 Eh

Energy Value Units
HF -318.4314348 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1963 0.3044 -4.6261 5.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4375 -52.4558 -65.5775 0.2642 -3.9044 0.6579

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