ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 4.000000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3393.59274990 Eh

Energy Value Units
HF -3393.5927499 Eh

Spin

S^2

S**2 before annihilation = 6.0842

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.4725 56.8584 -19.4587 66.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7644 111.2604 -60.0783 -154.4647 1.5895 -75.1698

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