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 SMD-Coulomb.
Solvent 2-Methyl-1-Propanol
Eps= 16.777000
Eps(inf)= 1.947420

JOB |

Energies

Energy Value Units
SCF Done: -228.900221487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6743 -2.1751 0.0005 2.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.9352 -28.3034 -22.4173 -2.6285 -0.0004 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -228.900221487 Eh
Zero-point correction 0.061658 Eh
Thermal correction to Energy 0.066203 Eh
Thermal correction to Enthalpy 0.067147 Eh
Thermal correction to Gibbs Free Energy 0.034463 Eh
Sum of electronic and zero-point Energies -228.838563 Eh
Sum of electronic and thermal Energies -228.834018 Eh
Sum of electronic and thermal Enthalpies -228.833074 Eh
Sum of electronic and thermal Free Energies -228.865759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6743 -2.1751 0.0005 2.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.9352 -28.3034 -22.4173 -2.6285 -0.0004 0.0010

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