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: -937.544014324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6851 -0.1151 -1.7622 5.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3273 -132.1018 -136.0168 -0.0992 1.2849 -0.8793

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Energies

Energy Value Units
SCF Done: -937.544014324 Eh
Zero-point correction 0.410105 Eh
Thermal correction to Energy 0.432360 Eh
Thermal correction to Enthalpy 0.433304 Eh
Thermal correction to Gibbs Free Energy 0.358994 Eh
Sum of electronic and zero-point Energies -937.133910 Eh
Sum of electronic and thermal Energies -937.111655 Eh
Sum of electronic and thermal Enthalpies -937.110710 Eh
Sum of electronic and thermal Free Energies -937.185020 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6851 -0.1151 -1.7622 5.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3273 -132.1018 -136.0168 -0.0992 1.2849 -0.8793

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