GENERAL INFO

Title: /119 119_NBO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476589
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H20BN3P
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: -771.150583911 Eh

Energy Value Units
HF -771.1505839 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0276 -4.1275 4.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2491 -75.5661 -89.7836 0.0012 0.0015 0.5308

Report data Creative Commons License
This HTML file Creative Commons License