ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -925.339604732 Eh

Energy Value Units
HF -925.3396047 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8941 -6.8251 1.8334 8.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5795 -82.3369 -70.8488 6.1597 3.0005 2.8960

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