GENERAL INFO

Title: /Coupling-products Opt-Freq-Rf2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251516
Program: Gaussian 16 ES64L-G16RevA.03
Author: Peñas-Defrutos, Marconi N.
Formula: C12Cl4F6
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2896.53500438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2889 -151.7446 -145.8174 0.0000 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2896.53500438 Eh
Zero-point correction 0.096304 Eh
Thermal correction to Energy 0.115441 Eh
Thermal correction to Enthalpy 0.116385 Eh
Thermal correction to Gibbs Free Energy 0.046911 Eh
Sum of electronic and zero-point Energies -2896.438700 Eh
Sum of electronic and thermal Energies -2896.419563 Eh
Sum of electronic and thermal Enthalpies -2896.418619 Eh
Sum of electronic and thermal Free Energies -2896.488094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2889 -151.7446 -145.8174 0.0000 0.0001 -0.0000

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