ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -7 20

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: -7074.91573860 Eh

Spin

S^2

S**2 before annihilation = 99.8398

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6948 -2.4020 0.7413 2.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-1717.9803 -1242.7036 -1295.9464 -22.8129 -5.0318 0.0639

JOB |

Energies

Energy Value Units
SCF Done: -7074.91573860 Eh
Zero-point correction 0.283371 Eh
Thermal correction to Energy 0.394984 Eh
Thermal correction to Enthalpy 0.395928 Eh
Thermal correction to Gibbs Free Energy 0.142640 Eh
Sum of electronic and zero-point Energies -7074.632368 Eh
Sum of electronic and thermal Energies -7074.520755 Eh
Sum of electronic and thermal Enthalpies -7074.519810 Eh
Sum of electronic and thermal Free Energies -7074.773098 Eh

Spin

S^2

S**2 before annihilation = 99.8398

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6948 -2.4020 0.7413 2.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-1717.9803 -1242.7036 -1295.9464 -22.8129 -5.0318 0.0639

Report data Creative Commons License
This HTML file Creative Commons License