GENERAL INFO

Title: /40 41_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474810
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H7BN
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: -274.328879750 Eh

Energy Value Units
HF -274.3288797 Eh

Spin

S^2

S**2 before annihilation = 0.7902

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3179 0.0018 -0.0004 1.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0122 -37.6937 -45.6795 0.0018 -0.0011 0.0000

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