GENERAL INFO

Title: TS2_C_pCF3styr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33568
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C37H44CuF3N2O2
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: -3637.37530747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2258 2.2500 4.7593 9.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3148 -295.8416 -229.9028 0.4118 54.1234 32.9703

JOB |

Energies

Energy Value Units
SCF Done: -3637.37530747 Eh
Zero-point correction 0.734423 Eh
Thermal correction to Energy 0.780461 Eh
Thermal correction to Enthalpy 0.781405 Eh
Thermal correction to Gibbs Free Energy 0.653200 Eh
Sum of electronic and zero-point Energies -3636.640884 Eh
Sum of electronic and thermal Energies -3636.594846 Eh
Sum of electronic and thermal Enthalpies -3636.593902 Eh
Sum of electronic and thermal Free Energies -3636.722108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2258 2.2500 4.7593 9.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3148 -295.8415 -229.9028 0.4118 54.1234 32.9703

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