ATOM INFO

Atomic coordinates [Å] (optimized)

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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1025.90226859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.8121 -1.1703 -0.5788 22.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7765 -102.9611 -129.1699 -1.3517 1.8768 -0.0457

JOB |

Energies

Energy Value Units
SCF Done: -1025.90226859 Eh

Energy Value Units
HF -1025.9022686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.8121 -1.1703 -0.5788 22.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7765 -102.9611 -129.1699 -1.3519 1.8768 -0.0457

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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