ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -5 6

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: -3888.39010681 Eh
Zero-point correction 0.155990 Eh
Thermal correction to Energy 0.216760 Eh
Thermal correction to Enthalpy 0.217704 Eh
Thermal correction to Gibbs Free Energy 0.068259 Eh
Sum of electronic and zero-point Energies -3888.234117 Eh
Sum of electronic and thermal Energies -3888.173347 Eh
Sum of electronic and thermal Enthalpies -3888.172402 Eh
Sum of electronic and thermal Free Energies -3888.321848 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 8.7604

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3430 -1.6065 -0.0857 1.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-762.0287 -764.1393 -734.3252 -3.6839 1.8461 -10.8511

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