ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -4559.91193548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8334 -6.2653 9.9884 11.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-472.1251 -567.4556 -398.0168 -24.6018 -28.1301 44.6329

JOB |

Energies

Energy Value Units
SCF Done: -4559.91193548 Eh
Zero-point correction 0.897383 Eh
Thermal correction to Energy 0.991864 Eh
Thermal correction to Enthalpy 0.992808 Eh
Thermal correction to Gibbs Free Energy 0.764246 Eh
Sum of electronic and zero-point Energies -4559.014553 Eh
Sum of electronic and thermal Energies -4558.920072 Eh
Sum of electronic and thermal Enthalpies -4558.919128 Eh
Sum of electronic and thermal Free Energies -4559.147689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8334 -6.2653 9.9884 11.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-472.1250 -567.4555 -398.0168 -24.6022 -28.1301 44.6330

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