ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -7 21

Full point group

Full point group C1 NOp 1

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: -7000.88386026 Eh
Zero-point correction 0.306170 Eh
Thermal correction to Energy 0.410480 Eh
Thermal correction to Enthalpy 0.411424 Eh
Thermal correction to Gibbs Free Energy 0.177598 Eh
Sum of electronic and zero-point Energies -7000.577690 Eh
Sum of electronic and thermal Energies -7000.473380 Eh
Sum of electronic and thermal Enthalpies -7000.472436 Eh
Sum of electronic and thermal Free Energies -7000.706262 Eh

Spin

S^2

S**2 before annihilation = 110.0396

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5381 7.9238 -0.8232 8.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-1686.2661 -1256.1281 -1278.5064 -22.7764 -1.8726 6.5999

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