GENERAL INFO

Title: /Coupling-products Opt-Freq-AuRf2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251521
Program: Gaussian 16 ES64L-G16RevA.03
Author: Peñas-Defrutos, Marconi N.
Formula: C12Cl4F6Au
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: -3032.12296223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.9669 -194.5107 -174.0543 -0.0003 0.0036 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -3032.12296223 Eh
Zero-point correction 0.093797 Eh
Thermal correction to Energy 0.115725 Eh
Thermal correction to Enthalpy 0.116669 Eh
Thermal correction to Gibbs Free Energy 0.036758 Eh
Sum of electronic and zero-point Energies -3032.029165 Eh
Sum of electronic and thermal Energies -3032.007237 Eh
Sum of electronic and thermal Enthalpies -3032.006293 Eh
Sum of electronic and thermal Free Energies -3032.086204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.9669 -194.5107 -174.0543 -0.0003 0.0036 -0.0019

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