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 2-Propanol
Eps= 19.264000
Eps(inf)= 1.897782

JOB |

Energies

Energy Value Units
SCF Done: -565.629402451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6751 1.7828 1.3363 3.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4051 -74.9877 -72.7717 -2.9282 -0.5499 -2.2924

JOB |

Energies

Energy Value Units
SCF Done: -565.629402451 Eh
Zero-point correction 0.256852 Eh
Thermal correction to Energy 0.270188 Eh
Thermal correction to Enthalpy 0.271132 Eh
Thermal correction to Gibbs Free Energy 0.217359 Eh
Sum of electronic and zero-point Energies -565.372551 Eh
Sum of electronic and thermal Energies -565.359215 Eh
Sum of electronic and thermal Enthalpies -565.358270 Eh
Sum of electronic and thermal Free Energies -565.412044 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6751 1.7828 1.3363 3.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4050 -74.9877 -72.7717 -2.9282 -0.5499 -2.2924

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