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: -2874.34314768 Eh
Zero-point correction 0.123567 Eh
Thermal correction to Energy 0.184373 Eh
Thermal correction to Enthalpy 0.185317 Eh
Thermal correction to Gibbs Free Energy 0.018715 Eh
Sum of electronic and zero-point Energies -2874.219581 Eh
Sum of electronic and thermal Energies -2874.158775 Eh
Sum of electronic and thermal Enthalpies -2874.157831 Eh
Sum of electronic and thermal Free Energies -2874.324433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3590 -8.8070 2.9939 9.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.9676 -528.6911 -373.6306 113.3458 170.4456 -15.5331

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