ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1999.02908890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2229 1.2228 -1.2227 2.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.8159 -265.8167 -265.8194 -2.7596 2.7618 -2.7621

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Energies

Energy Value Units
SCF Done: -1999.02908891 Eh
Zero-point correction 0.068813 Eh
Thermal correction to Energy 0.114172 Eh
Thermal correction to Enthalpy 0.115116 Eh
Thermal correction to Gibbs Free Energy -0.009550 Eh
Sum of electronic and zero-point Energies -1998.960276 Eh
Sum of electronic and thermal Energies -1998.914917 Eh
Sum of electronic and thermal Enthalpies -1998.913973 Eh
Sum of electronic and thermal Free Energies -1999.038639 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -0.0024 0.0023 0.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.1335 -271.1339 -271.1350 -0.0193 0.0194 -0.0198

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