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
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -4128.63429441 Eh

Energy Value Units
HF -4128.6342944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0946 0.8675 -3.8679 6.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3900 -195.5824 -222.3190 16.4145 -1.1737 0.4363

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