GENERAL INFO

Title: TS14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320288
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C13H14Br4O4Sn
Calculation type: Geometry optimization TS
Method(s): RM062X
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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -11104.8291941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.8895 9.1845 1.2198 22.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6265 -173.7556 -174.4209 16.7165 2.2468 15.9996

JOB |

Energies

Energy Value Units
SCF Done: -11104.8291941 Eh
Zero-point correction 0.253639 Eh
Thermal correction to Energy 0.278269 Eh
Thermal correction to Enthalpy 0.279213 Eh
Thermal correction to Gibbs Free Energy 0.195040 Eh
Sum of electronic and zero-point Energies -11104.575555 Eh
Sum of electronic and thermal Energies -11104.550925 Eh
Sum of electronic and thermal Enthalpies -11104.549981 Eh
Sum of electronic and thermal Free Energies -11104.634154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.8895 9.1845 1.2198 22.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6265 -173.7557 -174.4209 16.7165 2.2468 15.9996

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