GENERAL INFO

Title: /Coupling-products Opt-Freq-AuCl2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251522
Program: Gaussian 16 ES64L-G16RevA.03
Author: Peñas-Defrutos, Marconi N.
Formula: Cl2Au
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 D*H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -1055.97520093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7344 -52.7344 -80.7497 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1055.97520093 Eh
Zero-point correction 0.001780 Eh
Thermal correction to Energy 0.006485 Eh
Thermal correction to Enthalpy 0.007430 Eh
Thermal correction to Gibbs Free Energy -0.025953 Eh
Sum of electronic and zero-point Energies -1055.973421 Eh
Sum of electronic and thermal Energies -1055.968715 Eh
Sum of electronic and thermal Enthalpies -1055.967771 Eh
Sum of electronic and thermal Free Energies -1056.001154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7344 -52.7344 -80.7497 0.0000 0.0000 0.0000

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