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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1254.40405230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2377 -1.9514 6.0366 18.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7889 -106.2208 -130.1481 7.4740 24.6092 -4.7127

JOB |

Energies

Energy Value Units
SCF Done: -1254.40405230 Eh
Zero-point correction 0.406692 Eh
Thermal correction to Energy 0.433281 Eh
Thermal correction to Enthalpy 0.434225 Eh
Thermal correction to Gibbs Free Energy 0.349610 Eh
Sum of electronic and zero-point Energies -1253.997360 Eh
Sum of electronic and thermal Energies -1253.970772 Eh
Sum of electronic and thermal Enthalpies -1253.969827 Eh
Sum of electronic and thermal Free Energies -1254.054442 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2377 -1.9514 6.0366 18.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7889 -106.2209 -130.1481 7.4740 24.6092 -4.7127

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