GENERAL INFO

Title: /139 139_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477019
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: H2BF3P
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: -667.053069694 Eh

Energy Value Units
HF -667.0530697 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4885 0.0001 -0.0407 0.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7079 -35.0263 -35.7093 0.0001 0.1815 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License