GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3oTs ch3oTs-cf3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33146
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H10F3O3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1272.69496361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.5839 -1.5589 -1.0305 28.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9684 -110.7470 -109.4859 15.0052 12.7430 -6.3438

JOB |

Energies

Energy Value Units
SCF Done: -1272.69496361 Eh
Zero-point correction 0.179355 Eh
Thermal correction to Energy 0.197729 Eh
Thermal correction to Enthalpy 0.198673 Eh
Thermal correction to Gibbs Free Energy 0.126138 Eh
Sum of electronic and zero-point Energies -1272.515609 Eh
Sum of electronic and thermal Energies -1272.497235 Eh
Sum of electronic and thermal Enthalpies -1272.496290 Eh
Sum of electronic and thermal Free Energies -1272.568825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.5839 -1.5589 -1.0305 28.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9684 -110.7470 -109.4859 15.0052 12.7430 -6.3438

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