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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

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Energies

Energy Value Units
SCF Done: -1905.41978995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8607 13.0313 -1.2607 19.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8005 -215.1619 -207.3993 -32.4453 1.2458 4.9935

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Energies

Energy Value Units
SCF Done: -1905.41978995 Eh
Zero-point correction 0.599229 Eh
Thermal correction to Energy 0.634026 Eh
Thermal correction to Enthalpy 0.634970 Eh
Thermal correction to Gibbs Free Energy 0.530437 Eh
Sum of electronic and zero-point Energies -1904.820561 Eh
Sum of electronic and thermal Energies -1904.785764 Eh
Sum of electronic and thermal Enthalpies -1904.784820 Eh
Sum of electronic and thermal Free Energies -1904.889353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8607 13.0313 -1.2607 19.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8005 -215.1619 -207.3993 -32.4453 1.2458 4.9935

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