GENERAL INFO

Title: /38 38_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474745
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BN3
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: -616.075915567 Eh

Energy Value Units
HF -616.0759156 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6280 -2.3178 0.5649 4.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3320 -95.6479 -91.1387 2.9219 -0.5904 4.9407

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