GENERAL INFO

Title: TS2_C_atfms
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33571
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C32H42CuF3N2O2S
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: -3843.76877503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7392 4.7672 3.6255 12.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2389 -272.2651 -220.9149 6.2385 51.4550 27.1080

JOB |

Energies

Energy Value Units
SCF Done: -3843.76877503 Eh
Zero-point correction 0.683098 Eh
Thermal correction to Energy 0.727724 Eh
Thermal correction to Enthalpy 0.728668 Eh
Thermal correction to Gibbs Free Energy 0.602157 Eh
Sum of electronic and zero-point Energies -3843.085677 Eh
Sum of electronic and thermal Energies -3843.041051 Eh
Sum of electronic and thermal Enthalpies -3843.040107 Eh
Sum of electronic and thermal Free Energies -3843.166618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7392 4.7672 3.6255 12.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2389 -272.2652 -220.9148 6.2386 51.4550 27.1081

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