GENERAL INFO

Title: /TS-C-C-coupling TS-CC-from-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251524
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: -3054.91625334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.7835 0.0000 7.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.3220 -256.0548 -230.6671 0.0000 1.9263 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3054.91625334 Eh
Zero-point correction 0.095022 Eh
Thermal correction to Energy 0.120666 Eh
Thermal correction to Enthalpy 0.121610 Eh
Thermal correction to Gibbs Free Energy 0.032967 Eh
Sum of electronic and zero-point Energies -3054.821232 Eh
Sum of electronic and thermal Energies -3054.795587 Eh
Sum of electronic and thermal Enthalpies -3054.794643 Eh
Sum of electronic and thermal Free Energies -3054.883286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.7835 0.0000 7.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.3219 -256.0548 -230.6671 0.0000 1.9263 0.0000

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