GENERAL INFO

Title: /Coupling-products Opt-Freq-AuRfCl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251520
Program: Gaussian 16 ES64L-G16RevA.03
Author: Peñas-Defrutos, Marconi N.
Formula: C6Cl3F3Au
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: -2044.05362216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8643 0.0001 0.0002 6.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7905 -125.7122 -111.2666 0.0006 0.0009 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2044.05362216 Eh
Zero-point correction 0.047822 Eh
Thermal correction to Energy 0.060868 Eh
Thermal correction to Enthalpy 0.061813 Eh
Thermal correction to Gibbs Free Energy 0.004689 Eh
Sum of electronic and zero-point Energies -2044.005800 Eh
Sum of electronic and thermal Energies -2043.992754 Eh
Sum of electronic and thermal Enthalpies -2043.991809 Eh
Sum of electronic and thermal Free Energies -2044.048933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8643 0.0001 0.0002 6.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7905 -125.7122 -111.2666 0.0006 0.0009 -0.0000

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