GENERAL INFO

Title: /DCM/TS_DCM ch3nhcho-OTf-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33373
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H5F3NO4S
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: -1 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: -1170.99174721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1041 -1.7641 -3.6251 7.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7616 -96.8235 -85.0465 20.1759 -3.6155 4.1615

JOB |

Energies

Energy Value Units
SCF Done: -1170.99174721 Eh
Zero-point correction 0.098111 Eh
Thermal correction to Energy 0.111957 Eh
Thermal correction to Enthalpy 0.112902 Eh
Thermal correction to Gibbs Free Energy 0.053983 Eh
Sum of electronic and zero-point Energies -1170.893636 Eh
Sum of electronic and thermal Energies -1170.879790 Eh
Sum of electronic and thermal Enthalpies -1170.878846 Eh
Sum of electronic and thermal Free Energies -1170.937765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1041 -1.7641 -3.6251 7.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7616 -96.8235 -85.0465 20.1759 -3.6155 4.1615

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