ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1568.94461256 Eh

Energy Value Units
HF -1568.9446126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1829 3.2775 4.6857 5.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0835 -219.0175 -224.6685 -19.3242 -24.5726 -14.8052

Report data Creative Commons License
This HTML file Creative Commons License