ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -2905.18666984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3673 -6.4907 -6.0036 12.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.8281 -275.7642 -263.7806 -6.0347 -11.1494 9.1390

JOB |

Energies

Energy Value Units
SCF Done: -2905.18666984 Eh
Zero-point correction 0.383972 Eh
Thermal correction to Energy 0.427552 Eh
Thermal correction to Enthalpy 0.428496 Eh
Thermal correction to Gibbs Free Energy 0.302089 Eh
Sum of electronic and zero-point Energies -2904.802698 Eh
Sum of electronic and thermal Energies -2904.759118 Eh
Sum of electronic and thermal Enthalpies -2904.758173 Eh
Sum of electronic and thermal Free Energies -2904.884581 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3674 -6.4907 -6.0036 12.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.8281 -275.7642 -263.7806 -6.0347 -11.1493 9.1390

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