GENERAL INFO

Title: /47 47_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474962
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H14BN2
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: -561.942784626 Eh

Energy Value Units
HF -561.9427846 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2830 2.1014 -0.1224 4.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1587 -78.3253 -85.8674 -2.6370 2.2846 0.1795

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