GENERAL INFO

Title: TS5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216395
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C6H5Sb3F20Te
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: -3216.50304334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9402 7.3766 12.2066 18.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.7704 -261.0091 -220.9006 28.5404 32.1862 20.5625

JOB |

Energies

Energy Value Units
SCF Done: -3216.50304334 Eh
Zero-point correction 0.133500 Eh
Thermal correction to Energy 0.173850 Eh
Thermal correction to Enthalpy 0.174794 Eh
Thermal correction to Gibbs Free Energy 0.051760 Eh
Sum of electronic and zero-point Energies -3216.369543 Eh
Sum of electronic and thermal Energies -3216.329193 Eh
Sum of electronic and thermal Enthalpies -3216.328249 Eh
Sum of electronic and thermal Free Energies -3216.451283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9402 7.3766 12.2066 18.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.7704 -261.0091 -220.9004 28.5405 32.1863 20.5627

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