ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -2497.62389047 Eh
Zero-point correction 0.706288 Eh
Thermal correction to Energy 0.751892 Eh
Thermal correction to Enthalpy 0.752836 Eh
Thermal correction to Gibbs Free Energy 0.627389 Eh
Sum of electronic and zero-point Energies -2496.917603 Eh
Sum of electronic and thermal Energies -2496.871999 Eh
Sum of electronic and thermal Enthalpies -2496.871055 Eh
Sum of electronic and thermal Free Energies -2496.996501 Eh

Spin

S^2

S**2 before annihilation = 2.0135

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2928 -4.9849 -1.1963 5.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9224 -269.6896 -260.3131 26.1877 -9.9197 -16.2924

Report data Creative Commons License
This HTML file Creative Commons License