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: -1496.91347700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6289 1.6766 -2.5994 4.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6064 -155.0742 -75.9497 10.4418 5.9306 -0.5011

JOB |

Energies

Energy Value Units
SCF Done: -1496.91347700 Eh
Zero-point correction 0.407112 Eh
Thermal correction to Energy 0.432894 Eh
Thermal correction to Enthalpy 0.433838 Eh
Thermal correction to Gibbs Free Energy 0.348248 Eh
Sum of electronic and zero-point Energies -1496.506365 Eh
Sum of electronic and thermal Energies -1496.480583 Eh
Sum of electronic and thermal Enthalpies -1496.479639 Eh
Sum of electronic and thermal Free Energies -1496.565229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6289 1.6767 -2.5994 4.0594

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6064 -155.0743 -75.9497 10.4418 5.9307 -0.5010

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