ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -4 1

Full point group

Full point group CS NOp 2

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3910.83437402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8625 9.1948 0.0000 9.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-716.3657 -635.8844 -711.7680 13.2953 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3910.83437402 Eh
Zero-point correction 0.171923 Eh
Thermal correction to Energy 0.231975 Eh
Thermal correction to Enthalpy 0.232919 Eh
Thermal correction to Gibbs Free Energy 0.086765 Eh
Sum of electronic and zero-point Energies -3910.662451 Eh
Sum of electronic and thermal Energies -3910.602399 Eh
Sum of electronic and thermal Enthalpies -3910.601455 Eh
Sum of electronic and thermal Free Energies -3910.747609 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8625 9.1948 0.0000 9.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-716.3658 -635.8845 -711.7680 13.2953 -0.0000 0.0000

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