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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1568.60524371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4138 5.4026 -1.1660 5.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5831 -229.0766 -201.3476 -16.2222 -0.7427 -4.5423

JOB |

Energies

Energy Value Units
SCF Done: -1568.60524371 Eh
Zero-point correction 0.506347 Eh
Thermal correction to Energy 0.537151 Eh
Thermal correction to Enthalpy 0.538095 Eh
Thermal correction to Gibbs Free Energy 0.444018 Eh
Sum of electronic and zero-point Energies -1568.098897 Eh
Sum of electronic and thermal Energies -1568.068093 Eh
Sum of electronic and thermal Enthalpies -1568.067148 Eh
Sum of electronic and thermal Free Energies -1568.161225 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2114 4.9250 -1.0357 5.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2287 -224.0368 -201.0670 -15.6453 -1.4685 -5.9969

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