GENERAL INFO

Title: /DCM/TS_DCM ch3cf3-seh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33239
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4F3Se
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

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: -2779.87889419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2713 0.6887 -0.0225 2.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5586 -51.2386 -56.1233 2.2684 -0.0139 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -2779.87889419 Eh
Zero-point correction 0.053185 Eh
Thermal correction to Energy 0.062219 Eh
Thermal correction to Enthalpy 0.063164 Eh
Thermal correction to Gibbs Free Energy 0.015563 Eh
Sum of electronic and zero-point Energies -2779.825709 Eh
Sum of electronic and thermal Energies -2779.816675 Eh
Sum of electronic and thermal Enthalpies -2779.815731 Eh
Sum of electronic and thermal Free Energies -2779.863331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2713 0.6887 -0.0225 2.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5586 -51.2386 -56.1233 2.2684 -0.0139 -0.0064

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