ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 2

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1179.85402703 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5377 4.7293 -0.8257 8.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2929 -245.0574 -192.9366 -16.8983 -12.9808 -65.1167

JOB |

Energies

Energy Value Units
SCF Done: -1179.85402703 Eh
Zero-point correction 0.216837 Eh
Thermal correction to Energy 0.235821 Eh
Thermal correction to Enthalpy 0.236765 Eh
Thermal correction to Gibbs Free Energy 0.168732 Eh
Sum of electronic and zero-point Energies -1179.637190 Eh
Sum of electronic and thermal Energies -1179.618206 Eh
Sum of electronic and thermal Enthalpies -1179.617262 Eh
Sum of electronic and thermal Free Energies -1179.685295 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5377 4.7293 -0.8257 8.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2929 -245.0574 -192.9366 -16.8983 -12.9808 -65.1167

Report data Creative Commons License
This HTML file Creative Commons License