ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -3 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -4815.48384800 Eh
Zero-point correction 0.509437 Eh
Thermal correction to Energy 0.585901 Eh
Thermal correction to Enthalpy 0.586845 Eh
Thermal correction to Gibbs Free Energy 0.404994 Eh
Sum of electronic and zero-point Energies -4814.974411 Eh
Sum of electronic and thermal Energies -4814.897947 Eh
Sum of electronic and thermal Enthalpies -4814.897003 Eh
Sum of electronic and thermal Free Energies -4815.078854 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9545 7.9198 -0.9120 8.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-699.4061 -706.6728 -716.9457 14.9067 2.1197 2.6060

Report data Creative Commons License
This HTML file Creative Commons License