ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -2233.80814227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4654 -4.5627 4.0821 6.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.9348 -324.5858 -361.7698 -25.7446 -38.7392 -8.0177

JOB |

Energies

Energy Value Units
SCF Done: -2233.80814227 Eh
Zero-point correction 0.382468 Eh
Thermal correction to Energy 0.430994 Eh
Thermal correction to Enthalpy 0.431938 Eh
Thermal correction to Gibbs Free Energy 0.289309 Eh
Sum of electronic and zero-point Energies -2233.425674 Eh
Sum of electronic and thermal Energies -2233.377148 Eh
Sum of electronic and thermal Enthalpies -2233.376204 Eh
Sum of electronic and thermal Free Energies -2233.518834 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4674 -4.5656 4.0823 6.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-340.9360 -324.5742 -361.7730 -25.7391 -38.7459 -8.0193

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