ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -5 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -3910.37073060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0746 1.6868 -6.0391 6.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-731.4141 -736.2275 -739.6077 -1.8939 -6.2530 7.8496

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Energies

Energy Value Units
SCF Done: -3910.37073060 Eh
Zero-point correction 0.159379 Eh
Thermal correction to Energy 0.218860 Eh
Thermal correction to Enthalpy 0.219804 Eh
Thermal correction to Gibbs Free Energy 0.075071 Eh
Sum of electronic and zero-point Energies -3910.211351 Eh
Sum of electronic and thermal Energies -3910.151870 Eh
Sum of electronic and thermal Enthalpies -3910.150926 Eh
Sum of electronic and thermal Free Energies -3910.295659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0746 1.6868 -6.0391 6.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-731.4141 -736.2275 -739.6078 -1.8939 -6.2530 7.8496

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