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: -1027.14641152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.4163 -0.0000 7.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6859 -110.1893 -128.0099 0.0001 24.7506 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1027.14641152 Eh

Energy Value Units
HF -1027.1464115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.4163 -0.0000 7.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6859 -110.1893 -128.0099 0.0001 24.7506 0.0001

Final Excitation Energies

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

Report data Creative Commons License
This HTML file Creative Commons License