GENERAL INFO

Title: /130 130_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476830
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H11BP
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: -487.137891116 Eh

Energy Value Units
HF -487.1378911 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4631 0.0009 -1.3373 4.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8861 -39.9909 -41.6922 0.0021 -2.6375 0.0005

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