GENERAL INFO

Title: /Gold-III-species-and-intermediates Opt-Freq-2cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251507
Program: Gaussian 16 ES64L-G16RevA.03
Author: Peñas-Defrutos, Marconi N.
Formula: C12Cl6F6Au
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: -3952.49268001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -7.8262 0.0016 7.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5598 -248.1056 -214.5179 -0.0016 -0.5088 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -3952.49268001 Eh
Zero-point correction 0.097549 Eh
Thermal correction to Energy 0.122966 Eh
Thermal correction to Enthalpy 0.123910 Eh
Thermal correction to Gibbs Free Energy 0.037673 Eh
Sum of electronic and zero-point Energies -3952.395131 Eh
Sum of electronic and thermal Energies -3952.369714 Eh
Sum of electronic and thermal Enthalpies -3952.368770 Eh
Sum of electronic and thermal Free Energies -3952.455007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -7.8262 0.0016 7.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5598 -248.1056 -214.5179 -0.0016 -0.5088 0.0057

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