GENERAL INFO

Title: /48 48_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474970
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H30BN2
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: -1028.92994254 Eh

Energy Value Units
HF -1028.9299425 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.4922 0.0001 4.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4342 -141.0918 -155.3800 -0.0001 -3.9178 -0.0015

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