GENERAL INFO

Title: /Coupling-products Opt-Freq-RfI
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251517
Program: Gaussian 16 ES64L-G16RevA.03
Author: Peñas-Defrutos, Marconi N.
Formula: C6Cl2F3I
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: -1459.64690678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0883 -0.0000 -0.0000 1.0883

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4313 -98.3861 -91.7728 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1459.64690678 Eh
Zero-point correction 0.047587 Eh
Thermal correction to Energy 0.058480 Eh
Thermal correction to Enthalpy 0.059424 Eh
Thermal correction to Gibbs Free Energy 0.008341 Eh
Sum of electronic and zero-point Energies -1459.599320 Eh
Sum of electronic and thermal Energies -1459.588427 Eh
Sum of electronic and thermal Enthalpies -1459.587483 Eh
Sum of electronic and thermal Free Energies -1459.638566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0883 -0.0000 -0.0000 1.0883

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4313 -98.3861 -91.7728 0.0000 -0.0000 0.0000

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