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: -1090.09399198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9269 -3.6091 -5.5959 10.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5462 -103.5876 -43.6144 -0.6803 -30.8147 -17.5399

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Energies

Energy Value Units
SCF Done: -1090.09399198 Eh
Zero-point correction 0.256224 Eh
Thermal correction to Energy 0.275643 Eh
Thermal correction to Enthalpy 0.276587 Eh
Thermal correction to Gibbs Free Energy 0.205825 Eh
Sum of electronic and zero-point Energies -1089.837768 Eh
Sum of electronic and thermal Energies -1089.818349 Eh
Sum of electronic and thermal Enthalpies -1089.817405 Eh
Sum of electronic and thermal Free Energies -1089.888167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9268 -3.6091 -5.5959 10.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5462 -103.5876 -43.6144 -0.6803 -30.8146 -17.5399

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