GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446299
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C34H50CuF2N3O
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: -3406.18912377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4279 12.3650 10.3794 18.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6922 -324.8977 -168.5854 -3.9309 46.0668 16.9397

JOB |

Energies

Energy Value Units
SCF Done: -3406.18912377 Eh
Zero-point correction 0.782311 Eh
Thermal correction to Energy 0.828348 Eh
Thermal correction to Enthalpy 0.829292 Eh
Thermal correction to Gibbs Free Energy 0.700736 Eh
Sum of electronic and zero-point Energies -3405.406813 Eh
Sum of electronic and thermal Energies -3405.360776 Eh
Sum of electronic and thermal Enthalpies -3405.359832 Eh
Sum of electronic and thermal Free Energies -3405.488388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4279 12.3650 10.3794 18.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6922 -324.8977 -168.5854 -3.9309 46.0668 16.9397

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