GENERAL INFO

Title: /R_PhI mmF-PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43210
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C6H3F2I
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -441.534444098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0975 0.0001 -0.0005 0.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3925 -65.1821 -65.6329 0.0947 -0.1064 0.0689

JOB |

Energies

Energy Value Units
SCF Done: -441.534444098 Eh
Zero-point correction 0.073621 Eh
Thermal correction to Energy 0.081158 Eh
Thermal correction to Enthalpy 0.082102 Eh
Thermal correction to Gibbs Free Energy 0.039376 Eh
Sum of electronic and zero-point Energies -441.460823 Eh
Sum of electronic and thermal Energies -441.453286 Eh
Sum of electronic and thermal Enthalpies -441.452342 Eh
Sum of electronic and thermal Free Energies -441.495068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0975 0.0001 -0.0005 0.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3925 -65.1821 -65.6329 0.0947 -0.1064 0.0689

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