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: -3793.37576328 Eh

Energy Value Units
HF -3793.3757633 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8616 -30.6697 8.9386 34.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-628.2760 -811.4099 -574.0166 87.6434 -51.5857 86.1253

Report data Creative Commons License
This HTML file Creative Commons License