ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2211.86784395 Eh

Energy Value Units
HF -2211.867844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8900 -1.9886 1.5830 13.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-341.1536 -314.7925 -320.3682 -2.0602 -5.8942 3.3093

Report data Creative Commons License
This HTML file Creative Commons License