GENERAL INFO

Title: /Coupling-products Opt-Freq-RfCl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251518
Program: Gaussian 16 ES64L-G16RevA.03
Author: Peñas-Defrutos, Marconi N.
Formula: C6Cl3F3
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: -1908.41459367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.0000 -0.0000 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6938 -89.6747 -83.6199 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1908.41459367 Eh
Zero-point correction 0.048664 Eh
Thermal correction to Energy 0.059124 Eh
Thermal correction to Enthalpy 0.060068 Eh
Thermal correction to Gibbs Free Energy 0.011284 Eh
Sum of electronic and zero-point Energies -1908.365929 Eh
Sum of electronic and thermal Energies -1908.355470 Eh
Sum of electronic and thermal Enthalpies -1908.354526 Eh
Sum of electronic and thermal Free Energies -1908.403310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.0000 -0.0000 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6938 -89.6747 -83.6199 -0.0000 -0.0000 -0.0000

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