ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -3 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: -4162.23287814 Eh

Energy Value Units
HF -4162.2328781 Eh

ESP charges

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0415 0.0070 0.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-668.4000 -668.6356 -668.3866 0.0003 -0.0003 0.2228

Report data Creative Commons License
This HTML file Creative Commons License