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: -1568.60879801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5765 3.6986 5.4053 6.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8055 -213.7366 -226.6253 -24.8625 -30.3691 -15.4266

JOB |

Energies

Energy Value Units
SCF Done: -1568.60879801 Eh
Zero-point correction 0.506511 Eh
Thermal correction to Energy 0.537247 Eh
Thermal correction to Enthalpy 0.538191 Eh
Thermal correction to Gibbs Free Energy 0.443909 Eh
Sum of electronic and zero-point Energies -1568.102287 Eh
Sum of electronic and thermal Energies -1568.071551 Eh
Sum of electronic and thermal Enthalpies -1568.070607 Eh
Sum of electronic and thermal Free Energies -1568.164889 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1278 3.1263 4.6026 5.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9909 -214.2086 -221.2587 -19.3821 -23.8790 -13.9879

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