GENERAL INFO

Title: TS2_SN2_atfms
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33564
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: -3843.76105909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9981 4.7987 8.8066 16.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2446 -269.5501 -183.3568 -13.1532 60.4352 22.9235

JOB |

Energies

Energy Value Units
SCF Done: -3843.76105909 Eh
Zero-point correction 0.682701 Eh
Thermal correction to Energy 0.727450 Eh
Thermal correction to Enthalpy 0.728394 Eh
Thermal correction to Gibbs Free Energy 0.600935 Eh
Sum of electronic and zero-point Energies -3843.078358 Eh
Sum of electronic and thermal Energies -3843.033609 Eh
Sum of electronic and thermal Enthalpies -3843.032665 Eh
Sum of electronic and thermal Free Energies -3843.160124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9981 4.7987 8.8066 16.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2447 -269.5503 -183.3569 -13.1532 60.4353 22.9234

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