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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -3560.78637427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
48.1662 72.7066 32.3281 93.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
90.0310 737.9029 -153.8185 747.6934 332.2929 473.5684

JOB |

Energies

Energy Value Units
SCF Done: -3560.78637427 Eh
Zero-point correction 1.042663 Eh
Thermal correction to Energy 1.101790 Eh
Thermal correction to Enthalpy 1.102655 Eh
Thermal correction to Gibbs Free Energy 0.951067 Eh
Sum of electronic and zero-point Energies -3559.743711 Eh
Sum of electronic and thermal Energies -3559.684584 Eh
Sum of electronic and thermal Enthalpies -3559.683719 Eh
Sum of electronic and thermal Free Energies -3559.835308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
48.1662 72.7066 32.3281 93.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
90.0308 737.9032 -153.8183 747.6932 332.2930 473.5687

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