GENERAL INFO

Title: XXI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23063
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C23H18F12O8Rh2
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

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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -2906.42365817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4393 -0.8712 -4.2150 14.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.5015 -284.8756 -277.0029 13.2986 15.0781 -6.9018

JOB |

Energies

Energy Value Units
SCF Done: -2906.42365817 Eh
Zero-point correction 0.406848 Eh
Thermal correction to Energy 0.452098 Eh
Thermal correction to Enthalpy 0.453042 Eh
Thermal correction to Gibbs Free Energy 0.320619 Eh
Sum of electronic and zero-point Energies -2906.016810 Eh
Sum of electronic and thermal Energies -2905.971561 Eh
Sum of electronic and thermal Enthalpies -2905.970616 Eh
Sum of electronic and thermal Free Energies -2906.103039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4393 -0.8712 -4.2150 14.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.5015 -284.8756 -277.0029 13.2986 15.0782 -6.9018

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