ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

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: -1499.82756760 Eh

Energy Value Units
HF -1499.8275676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1543 0.0000 -0.0003 8.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7258 -82.5743 -123.8085 0.0000 0.0009 0.0016

Report data Creative Commons License
This HTML file Creative Commons License