GENERAL INFO

Title: /TS-C-X-coupling TS-CCl-from-4Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251509
Program: Gaussian 16 ES64L-G16RevA.03
Author: Peñas-Defrutos, Marconi N.
Formula: C6Cl5F3Au
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: -2964.34380579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8419 0.0000 -3.3934 8.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8813 -146.4357 -154.3087 0.0000 -0.1130 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2964.34380579 Eh
Zero-point correction 0.049137 Eh
Thermal correction to Energy 0.065719 Eh
Thermal correction to Enthalpy 0.066664 Eh
Thermal correction to Gibbs Free Energy 0.000467 Eh
Sum of electronic and zero-point Energies -2964.294669 Eh
Sum of electronic and thermal Energies -2964.278086 Eh
Sum of electronic and thermal Enthalpies -2964.277142 Eh
Sum of electronic and thermal Free Energies -2964.343339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8419 0.0000 -3.3934 8.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8813 -146.4357 -154.3087 0.0000 -0.1130 -0.0000

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