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: -1074.10903538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2945 0.1870 5.3217 5.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2497 -101.2984 -25.8894 -4.0054 -8.7003 -0.9296

JOB |

Energies

Energy Value Units
SCF Done: -1074.10903538 Eh
Zero-point correction 0.271462 Eh
Thermal correction to Energy 0.289350 Eh
Thermal correction to Enthalpy 0.290294 Eh
Thermal correction to Gibbs Free Energy 0.223792 Eh
Sum of electronic and zero-point Energies -1073.837573 Eh
Sum of electronic and thermal Energies -1073.819686 Eh
Sum of electronic and thermal Enthalpies -1073.818741 Eh
Sum of electronic and thermal Free Energies -1073.885243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2945 0.1870 5.3217 5.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2497 -101.2984 -25.8893 -4.0054 -8.7003 -0.9296

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