ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 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: -689.511674608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5462 -1.9801 -10.1279 11.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6373 -53.4626 -85.4311 -0.1210 -11.2181 6.9359

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Energies

Energy Value Units
SCF Done: -689.511674608 Eh
Zero-point correction 0.059202 Eh
Thermal correction to Energy 0.065902 Eh
Thermal correction to Enthalpy 0.066846 Eh
Thermal correction to Gibbs Free Energy 0.027338 Eh
Sum of electronic and zero-point Energies -689.452473 Eh
Sum of electronic and thermal Energies -689.445773 Eh
Sum of electronic and thermal Enthalpies -689.444829 Eh
Sum of electronic and thermal Free Energies -689.484337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5462 -1.9801 -10.1279 11.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6373 -53.4626 -85.4311 -0.1210 -11.2181 6.9359

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