ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -7 20

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -7000.21030068 Eh
Zero-point correction 0.297628 Eh
Thermal correction to Energy 0.400974 Eh
Thermal correction to Enthalpy 0.401918 Eh
Thermal correction to Gibbs Free Energy 0.169534 Eh
Sum of electronic and zero-point Energies -6999.912673 Eh
Sum of electronic and thermal Energies -6999.809326 Eh
Sum of electronic and thermal Enthalpies -6999.808382 Eh
Sum of electronic and thermal Free Energies -7000.040767 Eh

Spin

S^2

S**2 before annihilation = 99.8624

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8787 9.0588 -0.1740 9.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-1681.0166 -1255.9206 -1277.3131 -20.5152 0.2614 -0.3802

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