ATOM INFO

Atomic coordinates [Å] (optimized)

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: -3888.78109162 Eh

Spin

S^2

S**2 before annihilation = 8.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2268 -1.2386 -2.6452 2.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-743.4596 -737.0765 -728.5184 -1.8696 -3.7717 -9.2040

JOB |

Energies

Energy Value Units
SCF Done: -3888.78109162 Eh
Zero-point correction 0.156379 Eh
Thermal correction to Energy 0.217190 Eh
Thermal correction to Enthalpy 0.218134 Eh
Thermal correction to Gibbs Free Energy 0.068078 Eh
Sum of electronic and zero-point Energies -3888.624713 Eh
Sum of electronic and thermal Energies -3888.563902 Eh
Sum of electronic and thermal Enthalpies -3888.562958 Eh
Sum of electronic and thermal Free Energies -3888.713013 Eh

Spin

S^2

S**2 before annihilation = 8.7600

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2268 -1.2386 -2.6452 2.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-743.4597 -737.0766 -728.5183 -1.8696 -3.7717 -9.2040

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