ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -749.113940394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6432 3.2191 -0.5471 5.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2220 -74.3226 -80.7327 -10.0505 1.4955 0.9192

JOB |

Energies

Energy Value Units
SCF Done: -749.113940394 Eh
Zero-point correction 0.189565 Eh
Thermal correction to Energy 0.201766 Eh
Thermal correction to Enthalpy 0.202710 Eh
Thermal correction to Gibbs Free Energy 0.147220 Eh
Sum of electronic and zero-point Energies -748.924375 Eh
Sum of electronic and thermal Energies -748.912175 Eh
Sum of electronic and thermal Enthalpies -748.911230 Eh
Sum of electronic and thermal Free Energies -748.966721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6432 3.2191 -0.5471 5.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2220 -74.3226 -80.7327 -10.0505 1.4955 0.9192

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