GENERAL INFO

Title: /TS-C-X-coupling Displacement-TS-CI-from-4-forward
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251510
Program: Gaussian 16 ES64L-G16RevA.03
Author: Peñas-Defrutos, Marconi N.
Formula: C6Cl2F3AuI3
Calculation type: Geometry optimization Minimum
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: -1618.12677100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7976 -6.9802 0.4600 7.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0824 -178.9450 -170.9091 4.0445 6.5648 0.6224

JOB |

Energies

Energy Value Units
SCF Done: -1618.12677100 Eh
Zero-point correction 0.048941 Eh
Thermal correction to Energy 0.067105 Eh
Thermal correction to Enthalpy 0.068050 Eh
Thermal correction to Gibbs Free Energy -0.009986 Eh
Sum of electronic and zero-point Energies -1618.077830 Eh
Sum of electronic and thermal Energies -1618.059666 Eh
Sum of electronic and thermal Enthalpies -1618.058721 Eh
Sum of electronic and thermal Free Energies -1618.136757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7976 -6.9802 0.4600 7.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0824 -178.9450 -170.9091 4.0445 6.5648 0.6224

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