ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -4483.47994165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5940 -13.5843 7.5270 18.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-495.7972 -580.9962 -398.5348 54.1063 -1.0678 -12.9898

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Energies

Energy Value Units
SCF Done: -4483.47994165 Eh
Zero-point correction 0.874391 Eh
Thermal correction to Energy 0.966191 Eh
Thermal correction to Enthalpy 0.967135 Eh
Thermal correction to Gibbs Free Energy 0.746572 Eh
Sum of electronic and zero-point Energies -4482.605550 Eh
Sum of electronic and thermal Energies -4482.513750 Eh
Sum of electronic and thermal Enthalpies -4482.512806 Eh
Sum of electronic and thermal Free Energies -4482.733370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5940 -13.5843 7.5270 18.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-495.7974 -580.9960 -398.5349 54.1064 -1.0677 -12.9900

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