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: -2233.83977928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1795 -3.8969 4.6986 12.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.4108 -372.5758 -358.5180 25.2824 -23.1661 -5.8377

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Energies

Energy Value Units
SCF Done: -2233.83977928 Eh
Zero-point correction 0.383335 Eh
Thermal correction to Energy 0.430707 Eh
Thermal correction to Enthalpy 0.431651 Eh
Thermal correction to Gibbs Free Energy 0.292457 Eh
Sum of electronic and zero-point Energies -2233.456445 Eh
Sum of electronic and thermal Energies -2233.409073 Eh
Sum of electronic and thermal Enthalpies -2233.408128 Eh
Sum of electronic and thermal Free Energies -2233.547322 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1901 -3.8988 4.7334 12.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2208 -372.7001 -358.4371 25.1707 -23.2087 -5.8027

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