GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446205
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C34H45CuF6N2O2
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: -3823.21833281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8432 7.9717 4.4872 13.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2570 -299.1652 -222.3244 -16.5528 52.6584 16.6043

JOB |

Energies

Energy Value Units
SCF Done: -3823.21833281 Eh
Zero-point correction 0.736440 Eh
Thermal correction to Energy 0.785321 Eh
Thermal correction to Enthalpy 0.786265 Eh
Thermal correction to Gibbs Free Energy 0.650806 Eh
Sum of electronic and zero-point Energies -3822.481893 Eh
Sum of electronic and thermal Energies -3822.433012 Eh
Sum of electronic and thermal Enthalpies -3822.432068 Eh
Sum of electronic and thermal Free Energies -3822.567527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8432 7.9716 4.4872 13.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2569 -299.1648 -222.3243 -16.5529 52.6584 16.6042

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