GENERAL INFO

Title: /106 106_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476316
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H22BN2
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: -871.624300463 Eh

Energy Value Units
HF -871.6243005 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -4.1024 -0.0829 4.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9230 -143.7229 -123.2404 -0.0488 2.3741 -0.4242

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