ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 4

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1041.15865343 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.8024

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0235 2.1783 8.6785 8.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8718 -91.0679 -112.5720 -0.4478 -6.0256 -3.1656

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Energies

Energy Value Units
SCF Done: -1041.15865343 Eh
Zero-point correction 0.395533 Eh
Thermal correction to Energy 0.414515 Eh
Thermal correction to Enthalpy 0.415459 Eh
Thermal correction to Gibbs Free Energy 0.350735 Eh
Sum of electronic and zero-point Energies -1040.763121 Eh
Sum of electronic and thermal Energies -1040.744138 Eh
Sum of electronic and thermal Enthalpies -1040.743194 Eh
Sum of electronic and thermal Free Energies -1040.807919 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 3.8024

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0235 2.1783 8.6785 8.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8718 -91.0679 -112.5720 -0.4478 -6.0256 -3.1656

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