GENERAL INFO

Title: /136 136_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476946
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H12BN2
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: -332.089183503 Eh

Energy Value Units
HF -332.0891835 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -4.2527 0.0000 4.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8599 -57.2799 -52.5800 0.0015 -0.0260 -0.0013

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