GENERAL INFO

Title: /83 83_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475800
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H10BN2O2
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: -481.421688493 Eh

Energy Value Units
HF -481.4216885 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7538 0.0009 0.0016 0.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1669 -51.3807 -63.0716 0.0008 0.0032 0.4029

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