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: -1618.36590500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3720 -0.7348 5.9441 6.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4709 -217.5544 -236.3212 -5.6986 9.7031 4.4176

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Energies

Energy Value Units
SCF Done: -1618.36590500 Eh
Zero-point correction 0.692484 Eh
Thermal correction to Energy 0.730381 Eh
Thermal correction to Enthalpy 0.731325 Eh
Thermal correction to Gibbs Free Energy 0.623719 Eh
Sum of electronic and zero-point Energies -1617.673421 Eh
Sum of electronic and thermal Energies -1617.635524 Eh
Sum of electronic and thermal Enthalpies -1617.634580 Eh
Sum of electronic and thermal Free Energies -1617.742186 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3720 -0.7348 5.9441 6.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.4710 -217.5544 -236.3212 -5.6987 9.7031 4.4176

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