GENERAL INFO

Title: TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446496
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C34H46CuF5N2O
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: -3648.67897676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7982 11.1349 8.6889 17.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2483 -324.8666 -187.2245 -8.2330 49.6891 27.9805

JOB |

Energies

Energy Value Units
SCF Done: -3648.67897676 Eh
Zero-point correction 0.741137 Eh
Thermal correction to Energy 0.787895 Eh
Thermal correction to Enthalpy 0.788839 Eh
Thermal correction to Gibbs Free Energy 0.658366 Eh
Sum of electronic and zero-point Energies -3647.937840 Eh
Sum of electronic and thermal Energies -3647.891082 Eh
Sum of electronic and thermal Enthalpies -3647.890138 Eh
Sum of electronic and thermal Free Energies -3648.020610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7982 11.1349 8.6889 17.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2484 -324.8665 -187.2243 -8.2331 49.6891 27.9804

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