GENERAL INFO

Title: TS2__RC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216371
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C6H6SbF10Te
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: 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: -1738.18043991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1458 18.5377 -0.0537 22.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4486 -71.9269 -126.9752 29.6552 2.8348 -0.7223

JOB |

Energies

Energy Value Units
SCF Done: -1738.18043991 Eh
Zero-point correction 0.124201 Eh
Thermal correction to Energy 0.146038 Eh
Thermal correction to Enthalpy 0.146983 Eh
Thermal correction to Gibbs Free Energy 0.071311 Eh
Sum of electronic and zero-point Energies -1738.056239 Eh
Sum of electronic and thermal Energies -1738.034401 Eh
Sum of electronic and thermal Enthalpies -1738.033457 Eh
Sum of electronic and thermal Free Energies -1738.109129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1458 18.5377 -0.0537 22.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4486 -71.9271 -126.9752 29.6552 2.8348 -0.7223

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