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: -1131.33608896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0530 -5.0563 -0.0550 7.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9076 -171.7143 -165.0157 -9.8716 -0.0896 2.3878

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Energies

Energy Value Units
SCF Done: -1131.33608896 Eh
Zero-point correction 0.490447 Eh
Thermal correction to Energy 0.516480 Eh
Thermal correction to Enthalpy 0.517424 Eh
Thermal correction to Gibbs Free Energy 0.435295 Eh
Sum of electronic and zero-point Energies -1130.845642 Eh
Sum of electronic and thermal Energies -1130.819609 Eh
Sum of electronic and thermal Enthalpies -1130.818665 Eh
Sum of electronic and thermal Free Energies -1130.900794 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0530 -5.0563 -0.0550 7.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9076 -171.7143 -165.0157 -9.8716 -0.0896 2.3878

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