GENERAL INFO

Title: /DCM/TS_DCM ch3c6h5-cf3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33512
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H8F3
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: -609.369636178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3307 -0.8017 -0.1346 4.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6898 -68.3054 -73.8192 3.9579 0.1786 -0.4085

JOB |

Energies

Energy Value Units
SCF Done: -609.369636178 Eh
Zero-point correction 0.134838 Eh
Thermal correction to Energy 0.146303 Eh
Thermal correction to Enthalpy 0.147248 Eh
Thermal correction to Gibbs Free Energy 0.093882 Eh
Sum of electronic and zero-point Energies -609.234798 Eh
Sum of electronic and thermal Energies -609.223333 Eh
Sum of electronic and thermal Enthalpies -609.222389 Eh
Sum of electronic and thermal Free Energies -609.275754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3307 -0.8017 -0.1346 4.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6898 -68.3054 -73.8192 3.9579 0.1786 -0.4085

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