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 SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -109.523780034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.6691 -10.0175 -10.0175 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -109.523780034 Eh
Zero-point correction 0.005360 Eh
Thermal correction to Energy 0.007720 Eh
Thermal correction to Enthalpy 0.008665 Eh
Thermal correction to Gibbs Free Energy -0.013109 Eh
Sum of electronic and zero-point Energies -109.518420 Eh
Sum of electronic and thermal Energies -109.516060 Eh
Sum of electronic and thermal Enthalpies -109.515115 Eh
Sum of electronic and thermal Free Energies -109.536889 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.6691 -10.0175 -10.0175 0.0000 0.0000 0.0000

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