ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 3

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: -2337.86196562 Eh

Spin

S^2

S**2 before annihilation = 2.0059

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0452 7.0228 5.1450 8.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-434.1551 -408.4444 -368.6676 17.8779 -7.7255 -77.3572

JOB |

Energies

Energy Value Units
SCF Done: -2337.86196562 Eh
Zero-point correction 0.189878 Eh
Thermal correction to Energy 0.232342 Eh
Thermal correction to Enthalpy 0.233286 Eh
Thermal correction to Gibbs Free Energy 0.114799 Eh
Sum of electronic and zero-point Energies -2337.672088 Eh
Sum of electronic and thermal Energies -2337.629624 Eh
Sum of electronic and thermal Enthalpies -2337.628680 Eh
Sum of electronic and thermal Free Energies -2337.747166 Eh

Spin

S^2

S**2 before annihilation = 2.0059

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0452 7.0227 5.1452 8.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-434.1530 -408.4444 -368.6654 17.8777 -7.7254 -77.3564

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