GENERAL INFO

Title: TS13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320289
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: -11104.8333140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3814 5.8771 1.1976 20.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1505 -191.4140 -177.6635 0.9390 -7.8427 4.4679

JOB |

Energies

Energy Value Units
SCF Done: -11104.8333140 Eh
Zero-point correction 0.255727 Eh
Thermal correction to Energy 0.280343 Eh
Thermal correction to Enthalpy 0.281287 Eh
Thermal correction to Gibbs Free Energy 0.196110 Eh
Sum of electronic and zero-point Energies -11104.577587 Eh
Sum of electronic and thermal Energies -11104.552971 Eh
Sum of electronic and thermal Enthalpies -11104.552027 Eh
Sum of electronic and thermal Free Energies -11104.637204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3814 5.8771 1.1976 20.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1504 -191.4139 -177.6635 0.9390 -7.8427 4.4679

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