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: -1138.04485445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6060 -0.0902 3.0394 3.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3067 -127.4226 -99.9371 -7.9635 13.5250 -5.5359

JOB |

Energies

Energy Value Units
SCF Done: -1138.04485445 Eh
Zero-point correction 0.348252 Eh
Thermal correction to Energy 0.372068 Eh
Thermal correction to Enthalpy 0.373012 Eh
Thermal correction to Gibbs Free Energy 0.292682 Eh
Sum of electronic and zero-point Energies -1137.696603 Eh
Sum of electronic and thermal Energies -1137.672786 Eh
Sum of electronic and thermal Enthalpies -1137.671842 Eh
Sum of electronic and thermal Free Energies -1137.752173 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6060 -0.0902 3.0394 3.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3068 -127.4226 -99.9372 -7.9634 13.5250 -5.5359

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