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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -498.444278825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9122 4.2689 2.0673 8.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7406 -61.1107 -61.4501 15.1628 11.4238 -10.0252

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Energies

Energy Value Units
SCF Done: -498.444278825 Eh
Zero-point correction 0.160082 Eh
Thermal correction to Energy 0.172841 Eh
Thermal correction to Enthalpy 0.173785 Eh
Thermal correction to Gibbs Free Energy 0.118958 Eh
Sum of electronic and zero-point Energies -498.284197 Eh
Sum of electronic and thermal Energies -498.271438 Eh
Sum of electronic and thermal Enthalpies -498.270493 Eh
Sum of electronic and thermal Free Energies -498.325321 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9122 4.2689 2.0673 8.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7406 -61.1107 -61.4501 15.1628 11.4238 -10.0252

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