GENERAL INFO

Title: TS5_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216375
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C6H6Sb3F20Te
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: 1 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: -3216.83605465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1182 -14.8330 13.1820 24.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4002 -211.7663 -209.4617 41.8339 -27.6740 -33.5960

JOB |

Energies

Energy Value Units
SCF Done: -3216.83605465 Eh
Zero-point correction 0.147237 Eh
Thermal correction to Energy 0.186667 Eh
Thermal correction to Enthalpy 0.187611 Eh
Thermal correction to Gibbs Free Energy 0.072289 Eh
Sum of electronic and zero-point Energies -3216.688817 Eh
Sum of electronic and thermal Energies -3216.649387 Eh
Sum of electronic and thermal Enthalpies -3216.648443 Eh
Sum of electronic and thermal Free Energies -3216.763766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1182 -14.8330 13.1820 24.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4001 -211.7662 -209.4616 41.8339 -27.6741 -33.5961

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