ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -5 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: -2684.86205067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.4424 -0.0464 -4.6248 19.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-512.7379 -720.3355 -539.0188 1.4519 11.9394 0.3728

JOB |

Energies

Energy Value Units
SCF Done: -2684.86205068 Eh
Zero-point correction 0.099208 Eh
Thermal correction to Energy 0.144344 Eh
Thermal correction to Enthalpy 0.145288 Eh
Thermal correction to Gibbs Free Energy 0.028721 Eh
Sum of electronic and zero-point Energies -2684.762843 Eh
Sum of electronic and thermal Energies -2684.717707 Eh
Sum of electronic and thermal Enthalpies -2684.716763 Eh
Sum of electronic and thermal Free Energies -2684.833329 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.4424 -0.0464 -4.6248 19.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-512.7379 -720.3355 -539.0188 1.4519 11.9394 0.3728

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