GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446215
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C34H49CuF2N2O2
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3426.06369966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7434 13.7847 7.0748 17.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0796 -309.0245 -194.4239 -13.3587 47.7870 24.9282

JOB |

Energies

Energy Value Units
SCF Done: -3426.06369966 Eh
Zero-point correction 0.768734 Eh
Thermal correction to Energy 0.814904 Eh
Thermal correction to Enthalpy 0.815848 Eh
Thermal correction to Gibbs Free Energy 0.686311 Eh
Sum of electronic and zero-point Energies -3425.294966 Eh
Sum of electronic and thermal Energies -3425.248796 Eh
Sum of electronic and thermal Enthalpies -3425.247851 Eh
Sum of electronic and thermal Free Energies -3425.377388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7434 13.7847 7.0748 17.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0796 -309.0244 -194.4239 -13.3588 47.7871 24.9281

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