ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -720.133444936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8046 0.1871 0.0278 2.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1690 -97.4116 -95.3249 0.2446 -0.5660 -0.5187

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Energies

Energy Value Units
SCF Done: -720.133444936 Eh
Zero-point correction 0.310685 Eh
Thermal correction to Energy 0.327089 Eh
Thermal correction to Enthalpy 0.328033 Eh
Thermal correction to Gibbs Free Energy 0.264472 Eh
Sum of electronic and zero-point Energies -719.822760 Eh
Sum of electronic and thermal Energies -719.806356 Eh
Sum of electronic and thermal Enthalpies -719.805412 Eh
Sum of electronic and thermal Free Energies -719.868973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8046 0.1871 0.0278 2.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1690 -97.4116 -95.3249 0.2446 -0.5660 -0.5187

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