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: -901.611333825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3055 -2.4768 1.8050 3.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8930 -81.7189 -48.6969 0.6148 11.3690 -3.5590

JOB |

Energies

Energy Value Units
SCF Done: -901.611333825 Eh
Zero-point correction 0.245631 Eh
Thermal correction to Energy 0.261775 Eh
Thermal correction to Enthalpy 0.262719 Eh
Thermal correction to Gibbs Free Energy 0.199766 Eh
Sum of electronic and zero-point Energies -901.365703 Eh
Sum of electronic and thermal Energies -901.349559 Eh
Sum of electronic and thermal Enthalpies -901.348615 Eh
Sum of electronic and thermal Free Energies -901.411568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3055 -2.4768 1.8050 3.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8930 -81.7189 -48.6969 0.6148 11.3691 -3.5590

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