GENERAL INFO

Title: /TS-C-C-coupling TS-CC-from-2Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251525
Program: Gaussian 16 ES64L-G16RevA.03
Author: Peñas-Defrutos, Marconi N.
Formula: C12Cl6F6Au
Calculation type: Geometry optimization TS
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3952.43886105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -11.4428 0.0000 11.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8031 -252.0414 -212.6767 -0.0000 3.4987 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3952.43886105 Eh
Zero-point correction 0.095957 Eh
Thermal correction to Energy 0.120930 Eh
Thermal correction to Enthalpy 0.121875 Eh
Thermal correction to Gibbs Free Energy 0.037351 Eh
Sum of electronic and zero-point Energies -3952.342904 Eh
Sum of electronic and thermal Energies -3952.317931 Eh
Sum of electronic and thermal Enthalpies -3952.316987 Eh
Sum of electronic and thermal Free Energies -3952.401510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -11.4428 0.0000 11.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8032 -252.0414 -212.6767 -0.0000 3.4987 0.0000

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