GENERAL INFO

Title: TS8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215855
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
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: -1975.44765237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5798 14.8795 -0.1746 16.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0932 -100.4542 -155.3664 11.0925 6.0940 -0.6883

JOB |

Energies

Energy Value Units
SCF Done: -1975.44765237 Eh
Zero-point correction 0.121378 Eh
Thermal correction to Energy 0.146593 Eh
Thermal correction to Enthalpy 0.147538 Eh
Thermal correction to Gibbs Free Energy 0.061970 Eh
Sum of electronic and zero-point Energies -1975.326275 Eh
Sum of electronic and thermal Energies -1975.301059 Eh
Sum of electronic and thermal Enthalpies -1975.300115 Eh
Sum of electronic and thermal Free Energies -1975.385683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5798 14.8795 -0.1745 16.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0932 -100.4544 -155.3664 11.0925 6.0940 -0.6882

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