GENERAL INFO

Title: TS2_TS3_RC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216404
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C6H5SbF10Te
Calculation type: Geometry optimization Minimum
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: -1737.84170328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9628 7.0571 0.0509 10.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8659 -122.7547 -135.7235 12.8557 2.3426 -0.4507

JOB |

Energies

Energy Value Units
SCF Done: -1737.84170328 Eh
Zero-point correction 0.114769 Eh
Thermal correction to Energy 0.136092 Eh
Thermal correction to Enthalpy 0.137037 Eh
Thermal correction to Gibbs Free Energy 0.060792 Eh
Sum of electronic and zero-point Energies -1737.726934 Eh
Sum of electronic and thermal Energies -1737.705611 Eh
Sum of electronic and thermal Enthalpies -1737.704667 Eh
Sum of electronic and thermal Free Energies -1737.780911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9628 7.0571 0.0509 10.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8659 -122.7547 -135.7235 12.8557 2.3426 -0.4507

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