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 UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -360.607685537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3183 0.7396 -0.0003 9.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6643 -35.6070 -40.2155 0.7394 -0.0002 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -360.607685537 Eh
Zero-point correction 0.090682 Eh
Thermal correction to Energy 0.096939 Eh
Thermal correction to Enthalpy 0.097883 Eh
Thermal correction to Gibbs Free Energy 0.060736 Eh
Sum of electronic and zero-point Energies -360.517003 Eh
Sum of electronic and thermal Energies -360.510747 Eh
Sum of electronic and thermal Enthalpies -360.509803 Eh
Sum of electronic and thermal Free Energies -360.546949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3183 0.7396 -0.0003 9.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6643 -35.6070 -40.2155 0.7394 -0.0002 -0.0013

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