ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 6

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1569.47818475 Eh

Energy Value Units
HF -1569.4781847 Eh

Spin

S^2

S**2 before annihilation = 8.7592

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2807 12.0160 10.8499 16.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8012 -211.2641 -188.3663 25.1869 0.8211 -5.5373

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