ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1305.16831090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5800 0.0484 6.0343 7.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6062 -131.6063 -57.8671 6.4733 28.3866 6.4471

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Energies

Energy Value Units
SCF Done: -1305.16831090 Eh
Zero-point correction 0.353196 Eh
Thermal correction to Energy 0.376629 Eh
Thermal correction to Enthalpy 0.377573 Eh
Thermal correction to Gibbs Free Energy 0.297984 Eh
Sum of electronic and zero-point Energies -1304.815115 Eh
Sum of electronic and thermal Energies -1304.791682 Eh
Sum of electronic and thermal Enthalpies -1304.790738 Eh
Sum of electronic and thermal Free Energies -1304.870327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5800 0.0484 6.0343 7.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6062 -131.6062 -57.8671 6.4733 28.3866 6.4471

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