GENERAL INFO

Title: TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215867
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C6H5F5Te
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -998.432125353 Eh
Zero-point correction 0.098046 Eh
Thermal correction to Energy 0.110942 Eh
Thermal correction to Enthalpy 0.111887 Eh
Thermal correction to Gibbs Free Energy 0.057092 Eh
Sum of electronic and zero-point Energies -998.334080 Eh
Sum of electronic and thermal Energies -998.321183 Eh
Sum of electronic and thermal Enthalpies -998.320239 Eh
Sum of electronic and thermal Free Energies -998.375034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5181 -12.8918 0.0000 12.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0515 -68.9824 -82.4782 -2.8581 -0.0000 0.0000

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