ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Hexane
Eps= 1.881900
Eps(inf)= 1.890350

JOB |

Energies

Energy Value Units
SCF Done: -3333.73463584 Eh
Zero-point correction 0.397029 Eh
Thermal correction to Energy 0.451576 Eh
Thermal correction to Enthalpy 0.452520 Eh
Thermal correction to Gibbs Free Energy 0.298141 Eh
Sum of electronic and zero-point Energies -3333.337607 Eh
Sum of electronic and thermal Energies -3333.283060 Eh
Sum of electronic and thermal Enthalpies -3333.282116 Eh
Sum of electronic and thermal Free Energies -3333.436495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0245 -4.7310 -0.9110 4.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.4221 -329.9236 -354.3775 -18.7223 6.8790 -33.0460

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