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: -1364.63864861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0893 -5.6851 2.6905 6.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8853 -119.3717 -108.9706 -5.0517 -0.0143 0.0471

JOB |

Energies

Energy Value Units
SCF Done: -1364.63864861 Eh
Zero-point correction 0.383168 Eh
Thermal correction to Energy 0.410060 Eh
Thermal correction to Enthalpy 0.411004 Eh
Thermal correction to Gibbs Free Energy 0.323942 Eh
Sum of electronic and zero-point Energies -1364.255481 Eh
Sum of electronic and thermal Energies -1364.228589 Eh
Sum of electronic and thermal Enthalpies -1364.227645 Eh
Sum of electronic and thermal Free Energies -1364.314707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0893 -5.6851 2.6905 6.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8853 -119.3717 -108.9706 -5.0517 -0.0143 0.0471

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