GENERAL INFO

Title: /TS-C-X-coupling TS-CI-from-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251514
Program: Gaussian 16 ES64L-G16RevA.03
Author: Peñas-Defrutos, Marconi N.
Formula: C12Cl4F6AuI2
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: -3054.90364410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4591 4.3613 1.6800 5.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3216 -234.8242 -231.6888 -9.5061 -4.6343 3.9741

JOB |

Energies

Energy Value Units
SCF Done: -3054.90364410 Eh
Zero-point correction 0.094353 Eh
Thermal correction to Energy 0.120362 Eh
Thermal correction to Enthalpy 0.121306 Eh
Thermal correction to Gibbs Free Energy 0.030906 Eh
Sum of electronic and zero-point Energies -3054.809291 Eh
Sum of electronic and thermal Energies -3054.783282 Eh
Sum of electronic and thermal Enthalpies -3054.782338 Eh
Sum of electronic and thermal Free Energies -3054.872738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4591 4.3613 1.6800 5.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3216 -234.8242 -231.6888 -9.5061 -4.6343 3.9741

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