GENERAL INFO

Title: TS2_corr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216063
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C6H5SbF10Te
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 C1 NOp 1

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: -1737.80216458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0768 17.6548 -1.5457 20.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0669 -98.2164 -139.8117 18.6590 4.8921 -2.3367

JOB |

Energies

Energy Value Units
SCF Done: -1737.80216458 Eh
Zero-point correction 0.108524 Eh
Thermal correction to Energy 0.131066 Eh
Thermal correction to Enthalpy 0.132011 Eh
Thermal correction to Gibbs Free Energy 0.050987 Eh
Sum of electronic and zero-point Energies -1737.693640 Eh
Sum of electronic and thermal Energies -1737.671098 Eh
Sum of electronic and thermal Enthalpies -1737.670154 Eh
Sum of electronic and thermal Free Energies -1737.751178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0768 17.6548 -1.5457 20.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0669 -98.2162 -139.8117 18.6589 4.8921 -2.3367

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