ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -6 5

Full point group

Full point group C1 NOp 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: -4223.25316285 Eh
Zero-point correction 0.158768 Eh
Thermal correction to Energy 0.219436 Eh
Thermal correction to Enthalpy 0.220381 Eh
Thermal correction to Gibbs Free Energy 0.069999 Eh
Sum of electronic and zero-point Energies -4223.094395 Eh
Sum of electronic and thermal Energies -4223.033726 Eh
Sum of electronic and thermal Enthalpies -4223.032782 Eh
Sum of electronic and thermal Free Energies -4223.183164 Eh

Spin

S^2

S**2 before annihilation = 6.7673

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2550 1.4147 -4.0634 4.4820

Quadrupole moment

XX YY ZZ XY XZ YZ
-780.7314 -778.1323 -785.3623 -2.1510 -1.9387 7.2240

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