GENERAL INFO

Title: TS6_TS8_RC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216400
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C7H5SbF12Te
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: 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: -1975.49478218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8001 6.2032 0.2520 9.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4122 -123.1179 -153.8486 -5.8277 1.8667 0.2018

JOB |

Energies

Energy Value Units
SCF Done: -1975.49478218 Eh
Zero-point correction 0.126178 Eh
Thermal correction to Energy 0.150896 Eh
Thermal correction to Enthalpy 0.151840 Eh
Thermal correction to Gibbs Free Energy 0.067624 Eh
Sum of electronic and zero-point Energies -1975.368604 Eh
Sum of electronic and thermal Energies -1975.343886 Eh
Sum of electronic and thermal Enthalpies -1975.342942 Eh
Sum of electronic and thermal Free Energies -1975.427159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8001 6.2032 0.2520 9.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4122 -123.1179 -153.8486 -5.8277 1.8667 0.2018

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