ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 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: -1769.36475680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1714 5.7820 14.4101 15.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7243 -268.1868 -208.0416 -9.8204 7.8678 39.1324

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Energies

Energy Value Units
SCF Done: -1769.36475680 Eh
Zero-point correction 0.440707 Eh
Thermal correction to Energy 0.471443 Eh
Thermal correction to Enthalpy 0.472387 Eh
Thermal correction to Gibbs Free Energy 0.376364 Eh
Sum of electronic and zero-point Energies -1768.924049 Eh
Sum of electronic and thermal Energies -1768.893314 Eh
Sum of electronic and thermal Enthalpies -1768.892370 Eh
Sum of electronic and thermal Free Energies -1768.988392 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1713 5.7820 14.4101 15.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7240 -268.1867 -208.0414 -9.8205 7.8677 39.1324

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