GENERAL INFO

Title: /126 126_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476750
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H8BF2N2
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: -529.507970234 Eh

Energy Value Units
HF -529.5079702 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0268 0.0000 0.0007 5.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7551 -49.2367 -59.1136 0.0000 0.0033 -0.0009

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