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: -720.132793607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5641 0.9304 -0.9651 2.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7193 -95.8564 -100.4758 -3.5437 -0.4972 2.7843

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Energies

Energy Value Units
SCF Done: -720.132793607 Eh
Zero-point correction 0.310765 Eh
Thermal correction to Energy 0.327149 Eh
Thermal correction to Enthalpy 0.328094 Eh
Thermal correction to Gibbs Free Energy 0.264405 Eh
Sum of electronic and zero-point Energies -719.822028 Eh
Sum of electronic and thermal Energies -719.805644 Eh
Sum of electronic and thermal Enthalpies -719.804700 Eh
Sum of electronic and thermal Free Energies -719.868389 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5641 0.9304 -0.9651 2.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7193 -95.8564 -100.4758 -3.5437 -0.4972 2.7843

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