GENERAL INFO

Title: /Gold-III-species-and-intermediates Opt-Freq-1Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251501
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: -3952.48046248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.4793 -219.2654 -213.1918 0.0000 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -3952.48046248 Eh
Zero-point correction 0.097312 Eh
Thermal correction to Energy 0.122838 Eh
Thermal correction to Enthalpy 0.123782 Eh
Thermal correction to Gibbs Free Energy 0.036211 Eh
Sum of electronic and zero-point Energies -3952.383150 Eh
Sum of electronic and thermal Energies -3952.357625 Eh
Sum of electronic and thermal Enthalpies -3952.356680 Eh
Sum of electronic and thermal Free Energies -3952.444251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -0.0000 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.4793 -219.2654 -213.1918 0.0000 0.0001 -0.0005

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