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: -1024.62451054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1276 9.6197 6.9801 11.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6951 -129.0240 -126.7716 5.0093 17.9606 -0.2615

JOB |

Energies

Energy Value Units
SCF Done: -1024.62451054 Eh

Energy Value Units
HF -1024.6245105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1276 9.6197 6.9801 11.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6952 -129.0240 -126.7716 5.0094 17.9607 -0.2615

Final Excitation Energies

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

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