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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -3459.58244141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4758 -2.1524 -0.0003 2.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8986 -64.5191 -66.2173 0.3101 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3459.58244141 Eh
Zero-point correction 0.024570 Eh
Thermal correction to Energy 0.032856 Eh
Thermal correction to Enthalpy 0.033800 Eh
Thermal correction to Gibbs Free Energy -0.011189 Eh
Sum of electronic and zero-point Energies -3459.557871 Eh
Sum of electronic and thermal Energies -3459.549586 Eh
Sum of electronic and thermal Enthalpies -3459.548642 Eh
Sum of electronic and thermal Free Energies -3459.593630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4758 -2.1524 -0.0003 2.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8986 -64.5191 -66.2173 0.3101 0.0001 0.0001

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