GENERAL INFO

Title: /87 87_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475894
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H11BNO2
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: -427.213861070 Eh

Energy Value Units
HF -427.2138611 Eh

Spin

S^2

S**2 before annihilation = 0.7522

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.4325 -0.0269 5.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2798 -59.7575 -54.2886 0.0000 0.0000 0.5524

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