ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -408.204661935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5232 4.0011 -4.3297 11.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7740 -63.0123 -63.6806 5.8189 -6.1852 4.0123

JOB |

Energies

Energy Value Units
SCF Done: -408.204661935 Eh
Zero-point correction 0.258176 Eh
Thermal correction to Energy 0.271098 Eh
Thermal correction to Enthalpy 0.272042 Eh
Thermal correction to Gibbs Free Energy 0.218504 Eh
Sum of electronic and zero-point Energies -407.946486 Eh
Sum of electronic and thermal Energies -407.933564 Eh
Sum of electronic and thermal Enthalpies -407.932620 Eh
Sum of electronic and thermal Free Energies -407.986158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5232 4.0011 -4.3297 11.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7740 -63.0123 -63.6806 5.8189 -6.1852 4.0123

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