GENERAL INFO

Title: TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215863
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C6H5Sb2F15Te
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: -2477.15696455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5529 10.1255 10.0838 19.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9011 -190.0455 -177.2566 31.1384 19.1590 21.7493

JOB |

Energies

Energy Value Units
SCF Done: -2477.15696455 Eh
Zero-point correction 0.121050 Eh
Thermal correction to Energy 0.152476 Eh
Thermal correction to Enthalpy 0.153420 Eh
Thermal correction to Gibbs Free Energy 0.049367 Eh
Sum of electronic and zero-point Energies -2477.035915 Eh
Sum of electronic and thermal Energies -2477.004488 Eh
Sum of electronic and thermal Enthalpies -2477.003544 Eh
Sum of electronic and thermal Free Energies -2477.107598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5530 10.1255 10.0837 19.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9010 -190.0452 -177.2568 31.1386 19.1590 21.7493

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