ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -908.405548278 Eh
Zero-point correction 0.272441 Eh
Thermal correction to Energy 0.290420 Eh
Thermal correction to Enthalpy 0.291364 Eh
Thermal correction to Gibbs Free Energy 0.223594 Eh
Sum of electronic and zero-point Energies -908.133108 Eh
Sum of electronic and thermal Energies -908.115128 Eh
Sum of electronic and thermal Enthalpies -908.114184 Eh
Sum of electronic and thermal Free Energies -908.181954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2248 -2.3627 7.4753 14.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9287 -116.4098 -125.1188 13.9707 -5.1978 8.8145

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