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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent CarbonTetraChloride
Eps= 2.228000
Eps(inf)= 2.131892

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Energies

Energy Value Units
SCF Done: -670.485773689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5636 2.1305 3.3958 6.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4398 -81.9364 -77.2908 -4.8186 2.0619 -7.1590

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Energies

Energy Value Units
SCF Done: -670.485773689 Eh
Zero-point correction 0.243595 Eh
Thermal correction to Energy 0.257438 Eh
Thermal correction to Enthalpy 0.258382 Eh
Thermal correction to Gibbs Free Energy 0.202485 Eh
Sum of electronic and zero-point Energies -670.242179 Eh
Sum of electronic and thermal Energies -670.228336 Eh
Sum of electronic and thermal Enthalpies -670.227392 Eh
Sum of electronic and thermal Free Energies -670.283289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5636 2.1305 3.3958 6.0742

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4398 -81.9364 -77.2908 -4.8186 2.0618 -7.1590

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