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 UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2424.13244014 Eh

Energy Value Units
HF -2424.1324401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0168 -0.0041 0.5654 0.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9072 -149.8855 -139.9151 0.0000 -0.0009 0.0044

Report data Creative Commons License
This HTML file Creative Commons License