GENERAL INFO

Title: TS3_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216374
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C6H6SbF10Te
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: -1738.14365767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6448 13.8025 0.1013 20.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8764 -99.5630 -128.8317 -40.5824 3.5084 1.2172

JOB |

Energies

Energy Value Units
SCF Done: -1738.14365767 Eh
Zero-point correction 0.122925 Eh
Thermal correction to Energy 0.144343 Eh
Thermal correction to Enthalpy 0.145288 Eh
Thermal correction to Gibbs Free Energy 0.071828 Eh
Sum of electronic and zero-point Energies -1738.020732 Eh
Sum of electronic and thermal Energies -1737.999314 Eh
Sum of electronic and thermal Enthalpies -1737.998370 Eh
Sum of electronic and thermal Free Energies -1738.071830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6448 13.8025 0.1013 20.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8764 -99.5631 -128.8317 -40.5824 3.5084 1.2172

Report data Creative Commons License
This HTML file Creative Commons License