ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Generic
Eps= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -1754.32681555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9950 -1.2236 -11.1736 13.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6586 -193.3578 -190.2515 -12.0991 26.9855 -18.8195

JOB |

Energies

Energy Value Units
SCF Done: -1754.32681555 Eh
Zero-point correction 0.572817 Eh
Thermal correction to Energy 0.606752 Eh
Thermal correction to Enthalpy 0.607696 Eh
Thermal correction to Gibbs Free Energy 0.505745 Eh
Sum of electronic and zero-point Energies -1753.753999 Eh
Sum of electronic and thermal Energies -1753.720064 Eh
Sum of electronic and thermal Enthalpies -1753.719120 Eh
Sum of electronic and thermal Free Energies -1753.821070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9950 -1.2236 -11.1736 13.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6586 -193.3578 -190.2515 -12.0991 26.9855 -18.8195

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