ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)

Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -422.002807824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2626 -5.6963 1.1208 5.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2714 -83.3124 -52.1311 2.9793 2.2961 7.0350

JOB |

Energies

Energy Value Units
SCF Done: -422.002807824 Eh
Zero-point correction 0.134851 Eh
Thermal correction to Energy 0.144649 Eh
Thermal correction to Enthalpy 0.145593 Eh
Thermal correction to Gibbs Free Energy 0.098411 Eh
Sum of electronic and zero-point Energies -421.867957 Eh
Sum of electronic and thermal Energies -421.858159 Eh
Sum of electronic and thermal Enthalpies -421.857215 Eh
Sum of electronic and thermal Free Energies -421.904397 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2626 -5.6963 1.1208 5.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2714 -83.3124 -52.1311 2.9793 2.2961 7.0350

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