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: -1232.14396089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1456 -1.9336 -3.0813 6.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2836 -128.2976 -89.5081 -2.2298 7.8471 -19.7796

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Energies

Energy Value Units
SCF Done: -1232.14396089 Eh
Zero-point correction 0.375097 Eh
Thermal correction to Energy 0.399247 Eh
Thermal correction to Enthalpy 0.400191 Eh
Thermal correction to Gibbs Free Energy 0.316788 Eh
Sum of electronic and zero-point Energies -1231.768864 Eh
Sum of electronic and thermal Energies -1231.744714 Eh
Sum of electronic and thermal Enthalpies -1231.743770 Eh
Sum of electronic and thermal Free Energies -1231.827173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1456 -1.9336 -3.0813 6.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2836 -128.2976 -89.5081 -2.2298 7.8470 -19.7796

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