ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -3 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1892.45551435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2232 6.5058 5.7580 8.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.5659 -309.7765 -340.7207 -7.3119 -0.0317 4.2170

JOB |

Energies

Energy Value Units
SCF Done: -1892.45551435 Eh
Zero-point correction 0.081771 Eh
Thermal correction to Energy 0.110845 Eh
Thermal correction to Enthalpy 0.111789 Eh
Thermal correction to Gibbs Free Energy 0.024860 Eh
Sum of electronic and zero-point Energies -1892.373744 Eh
Sum of electronic and thermal Energies -1892.344670 Eh
Sum of electronic and thermal Enthalpies -1892.343725 Eh
Sum of electronic and thermal Free Energies -1892.430654 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2232 6.5058 5.7580 8.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-342.5660 -309.7766 -340.7208 -7.3119 -0.0317 4.2169

Report data Creative Commons License
This HTML file Creative Commons License