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: -1024.60671334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1684 0.8837 -1.0487 2.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8189 -118.6010 -121.1692 -2.0680 -10.6074 8.8034

JOB |

Energies

Energy Value Units
SCF Done: -1024.60671334 Eh

Energy Value Units
HF -1024.6067133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1684 0.8837 -1.0487 2.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8190 -118.6010 -121.1692 -2.0680 -10.6074 8.8034

Final Excitation Energies

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

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