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: -1618.34751262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2551 1.4872 0.1399 4.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5567 -212.2730 -227.7824 4.4422 1.7053 -3.5963

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Energies

Energy Value Units
SCF Done: -1618.34751262 Eh
Zero-point correction 0.692212 Eh
Thermal correction to Energy 0.729541 Eh
Thermal correction to Enthalpy 0.730485 Eh
Thermal correction to Gibbs Free Energy 0.624904 Eh
Sum of electronic and zero-point Energies -1617.655301 Eh
Sum of electronic and thermal Energies -1617.617971 Eh
Sum of electronic and thermal Enthalpies -1617.617027 Eh
Sum of electronic and thermal Free Energies -1617.722609 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2551 1.4872 0.1399 4.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5567 -212.2730 -227.7824 4.4422 1.7053 -3.5963

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