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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1266.07421427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4592 5.9271 11.2112 12.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6063 -130.7379 -110.9515 -0.4972 8.4920 24.1681

JOB |

Energies

Energy Value Units
SCF Done: -1266.07421427 Eh
Zero-point correction 0.382156 Eh
Thermal correction to Energy 0.407726 Eh
Thermal correction to Enthalpy 0.408670 Eh
Thermal correction to Gibbs Free Energy 0.323935 Eh
Sum of electronic and zero-point Energies -1265.692058 Eh
Sum of electronic and thermal Energies -1265.666488 Eh
Sum of electronic and thermal Enthalpies -1265.665544 Eh
Sum of electronic and thermal Free Energies -1265.750279 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4592 5.9271 11.2112 12.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6063 -130.7379 -110.9515 -0.4972 8.4919 24.1681

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