GENERAL INFO

Title: TS2_SN2_am_tfmvs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33565
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C31H40CuF3N2O2S
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: -3804.43415632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6873 6.3763 10.0576 15.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0090 -276.4492 -171.3831 -1.2793 50.5827 -1.7070

JOB |

Energies

Energy Value Units
SCF Done: -3804.43415632 Eh
Zero-point correction 0.653361 Eh
Thermal correction to Energy 0.697083 Eh
Thermal correction to Enthalpy 0.698027 Eh
Thermal correction to Gibbs Free Energy 0.573010 Eh
Sum of electronic and zero-point Energies -3803.780796 Eh
Sum of electronic and thermal Energies -3803.737074 Eh
Sum of electronic and thermal Enthalpies -3803.736130 Eh
Sum of electronic and thermal Free Energies -3803.861147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6873 6.3763 10.0576 15.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0090 -276.4493 -171.3830 -1.2794 50.5827 -1.7070

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