ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -7 20

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: -7001.07571754 Eh

Spin

S^2

S**2 before annihilation = 99.7863

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3976 4.2510 0.0197 4.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-1235.1327 -1723.8741 -1287.7560 -33.2148 -0.5235 -1.7258

JOB |

Energies

Energy Value Units
SCF Done: -7001.07571755 Eh
Zero-point correction 0.304261 Eh
Thermal correction to Energy 0.414314 Eh
Thermal correction to Enthalpy 0.415258 Eh
Thermal correction to Gibbs Free Energy 0.168746 Eh
Sum of electronic and zero-point Energies -7000.771457 Eh
Sum of electronic and thermal Energies -7000.661404 Eh
Sum of electronic and thermal Enthalpies -7000.660459 Eh
Sum of electronic and thermal Free Energies -7000.906972 Eh

Spin

S^2

S**2 before annihilation = 99.7863

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3976 4.2510 0.0197 4.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-1235.1328 -1723.8741 -1287.7560 -33.2148 -0.5235 -1.7258

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