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: -1047.11663514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1833 2.4027 -9.4459 10.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9016 -132.7156 -131.0754 38.5642 0.6090 12.6093

JOB |

Energies

Energy Value Units
SCF Done: -1047.11663514 Eh
Zero-point correction 0.318866 Eh
Thermal correction to Energy 0.340143 Eh
Thermal correction to Enthalpy 0.341087 Eh
Thermal correction to Gibbs Free Energy 0.264981 Eh
Sum of electronic and zero-point Energies -1046.797769 Eh
Sum of electronic and thermal Energies -1046.776492 Eh
Sum of electronic and thermal Enthalpies -1046.775548 Eh
Sum of electronic and thermal Free Energies -1046.851654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1833 2.4027 -9.4459 10.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9016 -132.7155 -131.0754 38.5642 0.6090 12.6093

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