ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 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: -2337.88047457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2113 8.8664 3.4305 9.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-441.8683 -406.5862 -365.5135 23.4718 -10.2617 -70.9456

JOB |

Energies

Energy Value Units
SCF Done: -2337.88047457 Eh
Zero-point correction 0.193652 Eh
Thermal correction to Energy 0.235416 Eh
Thermal correction to Enthalpy 0.236360 Eh
Thermal correction to Gibbs Free Energy 0.120502 Eh
Sum of electronic and zero-point Energies -2337.686823 Eh
Sum of electronic and thermal Energies -2337.645059 Eh
Sum of electronic and thermal Enthalpies -2337.644115 Eh
Sum of electronic and thermal Free Energies -2337.759972 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2113 8.8663 3.4305 9.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-441.8700 -406.5873 -365.5145 23.4720 -10.2619 -70.9460

Report data Creative Commons License
This HTML file Creative Commons License