ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

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Energies

Energy Value Units
SCF Done: -2278.66838812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2770 1.8140 11.0404 15.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.5016 -258.0006 -300.6849 3.3531 7.7059 3.1269

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Energies

Energy Value Units
SCF Done: -2278.66838812 Eh
Zero-point correction 0.755609 Eh
Thermal correction to Energy 0.800265 Eh
Thermal correction to Enthalpy 0.801210 Eh
Thermal correction to Gibbs Free Energy 0.674209 Eh
Sum of electronic and zero-point Energies -2277.912779 Eh
Sum of electronic and thermal Energies -2277.868123 Eh
Sum of electronic and thermal Enthalpies -2277.867179 Eh
Sum of electronic and thermal Free Energies -2277.994180 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2770 1.8140 11.0404 15.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.5017 -258.0006 -300.6850 3.3531 7.7060 3.1269

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