GENERAL INFO

Title: /107 107_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476338
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H23BN3O
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: -1040.12828141 Eh

Energy Value Units
HF -1040.1282814 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4959 2.4884 0.1932 2.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2775 -161.2298 -136.7598 1.7611 0.4780 2.9549

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