GENERAL INFO

Title: /Coupling-products Opt-Freq-AuRfI
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251519
Program: Gaussian 16 ES64L-G16RevA.03
Author: Peñas-Defrutos, Marconi N.
Formula: C6Cl2F3AuI
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: -1595.29147371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5437 -0.0002 -0.0001 3.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1295 -134.5955 -120.1481 0.0001 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1595.29147371 Eh
Zero-point correction 0.047334 Eh
Thermal correction to Energy 0.060722 Eh
Thermal correction to Enthalpy 0.061667 Eh
Thermal correction to Gibbs Free Energy 0.002208 Eh
Sum of electronic and zero-point Energies -1595.244139 Eh
Sum of electronic and thermal Energies -1595.230751 Eh
Sum of electronic and thermal Enthalpies -1595.229807 Eh
Sum of electronic and thermal Free Energies -1595.289266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5437 -0.0002 -0.0001 3.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1295 -134.5955 -120.1481 0.0001 -0.0000 -0.0000

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