GENERAL INFO

Title: TS9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216392
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C7H5Sb2F17Te
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: -2714.80212336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8859 14.9598 5.9891 16.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.1262 -164.4333 -199.8844 8.2524 -4.9835 29.2684

JOB |

Energies

Energy Value Units
SCF Done: -2714.80212336 Eh
Zero-point correction 0.133263 Eh
Thermal correction to Energy 0.167629 Eh
Thermal correction to Enthalpy 0.168574 Eh
Thermal correction to Gibbs Free Energy 0.060160 Eh
Sum of electronic and zero-point Energies -2714.668860 Eh
Sum of electronic and thermal Energies -2714.634494 Eh
Sum of electronic and thermal Enthalpies -2714.633550 Eh
Sum of electronic and thermal Free Energies -2714.741964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8859 14.9598 5.9891 16.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.1263 -164.4335 -199.8845 8.2524 -4.9835 29.2683

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