ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -329.547097111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8372 3.0674 -3.5736 11.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3149 -48.0283 -48.5790 4.0281 -4.4690 2.6060

JOB |

Energies

Energy Value Units
SCF Done: -329.547097111 Eh
Zero-point correction 0.200219 Eh
Thermal correction to Energy 0.210669 Eh
Thermal correction to Enthalpy 0.211613 Eh
Thermal correction to Gibbs Free Energy 0.164837 Eh
Sum of electronic and zero-point Energies -329.346878 Eh
Sum of electronic and thermal Energies -329.336428 Eh
Sum of electronic and thermal Enthalpies -329.335484 Eh
Sum of electronic and thermal Free Energies -329.382260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8372 3.0674 -3.5736 11.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3149 -48.0283 -48.5790 4.0281 -4.4690 2.6060

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