ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 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: -2299.33063854 Eh

Energy Value Units
HF -2299.3306385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2097 -0.0017 -0.0015 1.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4039 -114.2347 -114.2335 -0.0009 0.0066 -0.0038

Report data Creative Commons License
This HTML file Creative Commons License