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: -1131.37513200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8817 -4.9902 0.2364 5.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6845 -165.2192 -170.4832 -9.6666 0.7808 -0.2874

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Energies

Energy Value Units
SCF Done: -1131.37513200 Eh
Zero-point correction 0.491489 Eh
Thermal correction to Energy 0.517996 Eh
Thermal correction to Enthalpy 0.518940 Eh
Thermal correction to Gibbs Free Energy 0.433464 Eh
Sum of electronic and zero-point Energies -1130.883643 Eh
Sum of electronic and thermal Energies -1130.857136 Eh
Sum of electronic and thermal Enthalpies -1130.856192 Eh
Sum of electronic and thermal Free Energies -1130.941668 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8817 -4.9902 0.2364 5.0730

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6844 -165.2192 -170.4831 -9.6666 0.7808 -0.2874

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