GENERAL INFO

Title: TS2_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216372
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: -1738.13419331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2880 22.1928 -0.1981 24.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6081 -64.1482 -127.9091 11.5686 1.0102 -0.3922

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Energies

Energy Value Units
SCF Done: -1738.13419331 Eh
Zero-point correction 0.120618 Eh
Thermal correction to Energy 0.143024 Eh
Thermal correction to Enthalpy 0.143968 Eh
Thermal correction to Gibbs Free Energy 0.064580 Eh
Sum of electronic and zero-point Energies -1738.013576 Eh
Sum of electronic and thermal Energies -1737.991170 Eh
Sum of electronic and thermal Enthalpies -1737.990225 Eh
Sum of electronic and thermal Free Energies -1738.069613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2880 22.1928 -0.1981 24.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6081 -64.1482 -127.9091 11.5686 1.0102 -0.3921

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