ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2874.32496260 Eh
Zero-point correction 0.122392 Eh
Thermal correction to Energy 0.184426 Eh
Thermal correction to Enthalpy 0.185370 Eh
Thermal correction to Gibbs Free Energy 0.017330 Eh
Sum of electronic and zero-point Energies -2874.202570 Eh
Sum of electronic and thermal Energies -2874.140537 Eh
Sum of electronic and thermal Enthalpies -2874.139593 Eh
Sum of electronic and thermal Free Energies -2874.307632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4965 21.7488 3.2483 24.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.7686 -468.1722 -379.2896 54.6274 165.6865 -23.0198

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