ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1171.64294388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1275 3.1595 14.4090 14.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9238 -120.2351 -154.7833 1.9506 -0.0656 -7.8917

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Energies

Energy Value Units
SCF Done: -1171.64294388 Eh
Zero-point correction 0.164664 Eh
Thermal correction to Energy 0.184004 Eh
Thermal correction to Enthalpy 0.184948 Eh
Thermal correction to Gibbs Free Energy 0.109659 Eh
Sum of electronic and zero-point Energies -1171.478280 Eh
Sum of electronic and thermal Energies -1171.458940 Eh
Sum of electronic and thermal Enthalpies -1171.457996 Eh
Sum of electronic and thermal Free Energies -1171.533285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1274 3.1594 14.4090 14.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9238 -120.2351 -154.7832 1.9506 -0.0656 -7.8916

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