GENERAL INFO

Title: /Gold-III-species-and-intermediates Opt-Freq-4Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251503
Program: Gaussian 16 ES64L-G16RevA.03
Author: Peñas-Defrutos, Marconi N.
Formula: C6Cl5F3Au
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: -2964.39783134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6224 -0.0001 -0.0012 7.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3799 -147.4525 -154.8607 -0.0025 0.0008 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2964.39783134 Eh
Zero-point correction 0.050922 Eh
Thermal correction to Energy 0.067600 Eh
Thermal correction to Enthalpy 0.068544 Eh
Thermal correction to Gibbs Free Energy 0.002576 Eh
Sum of electronic and zero-point Energies -2964.346910 Eh
Sum of electronic and thermal Energies -2964.330231 Eh
Sum of electronic and thermal Enthalpies -2964.329287 Eh
Sum of electronic and thermal Free Energies -2964.395255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6224 -0.0001 -0.0012 7.6224

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3799 -147.4525 -154.8607 -0.0025 0.0008 0.0002

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