GENERAL INFO

Title: TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215864
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C6H5SbF10Te
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

JOB |

Energies

Energy Value Units
SCF Done: -1736.19866099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9083 6.4441 0.2447 8.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2876 -131.9380 -138.7384 20.7791 3.2450 -1.6328

JOB |

Energies

Energy Value Units
SCF Done: -1736.19866099 Eh
Zero-point correction 0.112506 Eh
Thermal correction to Energy 0.133568 Eh
Thermal correction to Enthalpy 0.134512 Eh
Thermal correction to Gibbs Free Energy 0.061249 Eh
Sum of electronic and zero-point Energies -1736.086155 Eh
Sum of electronic and thermal Energies -1736.065093 Eh
Sum of electronic and thermal Enthalpies -1736.064149 Eh
Sum of electronic and thermal Free Energies -1736.137412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9083 6.4441 0.2447 8.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2876 -131.9380 -138.7384 20.7791 3.2450 -1.6328

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