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: -1025.88762423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6016 7.7411 0.5663 9.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9267 -127.1685 -129.2833 36.7689 1.3422 -1.8627

JOB |

Energies

Energy Value Units
SCF Done: -1025.88762423 Eh

Energy Value Units
HF -1025.8876242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6016 7.7411 0.5663 9.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9267 -127.1685 -129.2832 36.7690 1.3422 -1.8627

Final Excitation Energies

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

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