GENERAL INFO

Title: TS6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216394
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C7H5SbF12Te
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: -1975.47515061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7878 -8.3285 0.4565 10.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7926 -95.1346 -158.2080 -11.6621 -0.0660 -0.3063

JOB |

Energies

Energy Value Units
SCF Done: -1975.47515061 Eh
Zero-point correction 0.125890 Eh
Thermal correction to Energy 0.150712 Eh
Thermal correction to Enthalpy 0.151657 Eh
Thermal correction to Gibbs Free Energy 0.066607 Eh
Sum of electronic and zero-point Energies -1975.349261 Eh
Sum of electronic and thermal Energies -1975.324438 Eh
Sum of electronic and thermal Enthalpies -1975.323494 Eh
Sum of electronic and thermal Free Energies -1975.408544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7878 -8.3284 0.4565 10.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7925 -95.1345 -158.2080 -11.6621 -0.0660 -0.3063

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