ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -8 19

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: -7000.39198949 Eh

Spin

S^2

S**2 before annihilation = 90.1100

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3617 6.1030 0.0491 6.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-1783.6007 -1306.0576 -1318.2286 29.3095 -2.1086 0.5651

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Energies

Energy Value Units
SCF Done: -7000.39198949 Eh
Zero-point correction 0.295316 Eh
Thermal correction to Energy 0.399677 Eh
Thermal correction to Enthalpy 0.400621 Eh
Thermal correction to Gibbs Free Energy 0.165904 Eh
Sum of electronic and zero-point Energies -7000.096674 Eh
Sum of electronic and thermal Energies -6999.992312 Eh
Sum of electronic and thermal Enthalpies -6999.991368 Eh
Sum of electronic and thermal Free Energies -7000.226085 Eh

Spin

S^2

S**2 before annihilation = 90.1100

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3617 6.1030 0.0491 6.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-1783.6007 -1306.0577 -1318.2286 29.3095 -2.1086 0.5651

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