ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent 2-Propanol
Eps= 19.264000
Eps(inf)= 1.897782

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Energies

Energy Value Units
SCF Done: -1131.36876583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4625 3.0822 1.3470 8.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6923 -155.9509 -168.4131 -5.9012 1.0787 -1.5798

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Energies

Energy Value Units
SCF Done: -1131.36876583 Eh
Zero-point correction 0.491407 Eh
Thermal correction to Energy 0.518077 Eh
Thermal correction to Enthalpy 0.519021 Eh
Thermal correction to Gibbs Free Energy 0.434398 Eh
Sum of electronic and zero-point Energies -1130.877359 Eh
Sum of electronic and thermal Energies -1130.850689 Eh
Sum of electronic and thermal Enthalpies -1130.849745 Eh
Sum of electronic and thermal Free Energies -1130.934367 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4625 3.0822 1.3470 8.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6923 -155.9509 -168.4131 -5.9012 1.0787 -1.5798

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