GENERAL INFO

Title: /DCM/TS_DCM ch3ash2-cf3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33539
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5AsF3
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: -2614.77529298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5964 -0.3884 -0.1163 1.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3097 -57.2339 -54.1952 10.5682 -4.4441 1.7132

JOB |

Energies

Energy Value Units
SCF Done: -2614.77529298 Eh
Zero-point correction 0.060058 Eh
Thermal correction to Energy 0.068692 Eh
Thermal correction to Enthalpy 0.069636 Eh
Thermal correction to Gibbs Free Energy 0.023927 Eh
Sum of electronic and zero-point Energies -2614.715235 Eh
Sum of electronic and thermal Energies -2614.706601 Eh
Sum of electronic and thermal Enthalpies -2614.705657 Eh
Sum of electronic and thermal Free Energies -2614.751366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5964 -0.3884 -0.1163 1.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3097 -57.2339 -54.1952 10.5681 -4.4441 1.7132

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