GENERAL INFO

Title: TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216397
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
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: -1737.80305499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8455 12.3491 0.2728 18.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4476 -120.2732 -136.6204 36.2094 6.2897 -1.2472

JOB |

Energies

Energy Value Units
SCF Done: -1737.80305499 Eh
Zero-point correction 0.109389 Eh
Thermal correction to Energy 0.131520 Eh
Thermal correction to Enthalpy 0.132464 Eh
Thermal correction to Gibbs Free Energy 0.054228 Eh
Sum of electronic and zero-point Energies -1737.693666 Eh
Sum of electronic and thermal Energies -1737.671535 Eh
Sum of electronic and thermal Enthalpies -1737.670591 Eh
Sum of electronic and thermal Free Energies -1737.748827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8455 12.3492 0.2728 18.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4476 -120.2732 -136.6204 36.2094 6.2896 -1.2472

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