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: -1266.04505523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8588 7.0541 -6.7590 12.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0741 -120.1645 -134.1954 -32.0167 27.5111 -15.5289

JOB |

Energies

Energy Value Units
SCF Done: -1266.04505523 Eh
Zero-point correction 0.381645 Eh
Thermal correction to Energy 0.407616 Eh
Thermal correction to Enthalpy 0.408560 Eh
Thermal correction to Gibbs Free Energy 0.323330 Eh
Sum of electronic and zero-point Energies -1265.663410 Eh
Sum of electronic and thermal Energies -1265.637439 Eh
Sum of electronic and thermal Enthalpies -1265.636495 Eh
Sum of electronic and thermal Free Energies -1265.721725 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8588 7.0541 -6.7590 12.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0741 -120.1645 -134.1954 -32.0167 27.5111 -15.5289

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