ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1087.45293884 Eh
Zero-point correction 0.281642 Eh
Thermal correction to Energy 0.300394 Eh
Thermal correction to Enthalpy 0.301339 Eh
Thermal correction to Gibbs Free Energy 0.233103 Eh
Sum of electronic and zero-point Energies -1087.171297 Eh
Sum of electronic and thermal Energies -1087.152544 Eh
Sum of electronic and thermal Enthalpies -1087.151600 Eh
Sum of electronic and thermal Free Energies -1087.219836 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3546 -5.0312 -6.0208 8.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-363.2566 26.0796 -209.8616 -86.5936 -190.9254 58.3633

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