ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent 1-Hexanol
Eps= 12.510000
Eps(inf)= 2.010157

JOB |

Energies

Energy Value Units
SCF Done: -1691.36884538 Eh

Energy Value Units
HF -1691.3688454 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4005 -47.5210 -10.7456 50.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-392.1879 -804.9697 -379.5974 -123.7284 -18.4175 -122.1216

Report data Creative Commons License
This HTML file Creative Commons License