GENERAL INFO

Title: ArF_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199239
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C6Cl2F3I
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1459.73346962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4445 -0.0005 0.0001 1.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0612 -98.7177 -92.2045 0.0005 -0.0046 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1459.73346962 Eh
Zero-point correction 0.047377 Eh
Thermal correction to Energy 0.058254 Eh
Thermal correction to Enthalpy 0.059199 Eh
Thermal correction to Gibbs Free Energy 0.008250 Eh
Sum of electronic and zero-point Energies -1459.686092 Eh
Sum of electronic and thermal Energies -1459.675215 Eh
Sum of electronic and thermal Enthalpies -1459.674271 Eh
Sum of electronic and thermal Free Energies -1459.725220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4445 -0.0005 0.0001 1.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0612 -98.7177 -92.2045 0.0005 -0.0046 -0.0008

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