ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group

Full point group C1 NOp 1

Polarizable Continuum Model (PCM)

Model: PCM
Atomic radii UFF
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -1618.34229262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7443 2.7219 -3.5682 4.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.0974 -215.7115 -231.9293 -1.3263 4.9845 0.5561

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Energies

Energy Value Units
SCF Done: -1618.34229262 Eh
Zero-point correction 0.692622 Eh
Thermal correction to Energy 0.730231 Eh
Thermal correction to Enthalpy 0.731175 Eh
Thermal correction to Gibbs Free Energy 0.623862 Eh
Sum of electronic and zero-point Energies -1617.649671 Eh
Sum of electronic and thermal Energies -1617.612061 Eh
Sum of electronic and thermal Enthalpies -1617.611117 Eh
Sum of electronic and thermal Free Energies -1617.718431 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7443 2.7219 -3.5682 4.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.0973 -215.7115 -231.9293 -1.3263 4.9845 0.5561

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