ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 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: -804.581464676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5112 0.0046 -4.1316 6.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7945 -60.4723 -63.6441 0.0082 4.5907 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -804.581464676 Eh
Zero-point correction 0.101974 Eh
Thermal correction to Energy 0.109336 Eh
Thermal correction to Enthalpy 0.110280 Eh
Thermal correction to Gibbs Free Energy 0.069118 Eh
Sum of electronic and zero-point Energies -804.479490 Eh
Sum of electronic and thermal Energies -804.472129 Eh
Sum of electronic and thermal Enthalpies -804.471184 Eh
Sum of electronic and thermal Free Energies -804.512347 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5112 0.0046 -4.1316 6.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7944 -60.4723 -63.6441 0.0082 4.5907 0.0048

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