GENERAL INFO

Title: TS2_C_tfmb
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33567
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C32H42CuF3N2O2
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: -3445.57329374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7701 4.9068 2.1256 11.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0069 -258.1375 -214.1972 5.9545 51.5539 24.9665

JOB |

Energies

Energy Value Units
SCF Done: -3445.57329374 Eh
Zero-point correction 0.682538 Eh
Thermal correction to Energy 0.725267 Eh
Thermal correction to Enthalpy 0.726211 Eh
Thermal correction to Gibbs Free Energy 0.605598 Eh
Sum of electronic and zero-point Energies -3444.890756 Eh
Sum of electronic and thermal Energies -3444.848027 Eh
Sum of electronic and thermal Enthalpies -3444.847082 Eh
Sum of electronic and thermal Free Energies -3444.967695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7701 4.9068 2.1256 11.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0068 -258.1374 -214.1970 5.9544 51.5540 24.9665

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