GENERAL INFO

Title: XII
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23075
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C25H22F12O9Rh2
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: -3060.31872353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6166 -0.7931 -0.0393 3.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.0565 -304.1782 -295.3833 -4.3720 0.2494 -3.6264

JOB |

Energies

Energy Value Units
SCF Done: -3060.31872353 Eh
Zero-point correction 0.472860 Eh
Thermal correction to Energy 0.520194 Eh
Thermal correction to Enthalpy 0.521139 Eh
Thermal correction to Gibbs Free Energy 0.386094 Eh
Sum of electronic and zero-point Energies -3059.845863 Eh
Sum of electronic and thermal Energies -3059.798529 Eh
Sum of electronic and thermal Enthalpies -3059.797585 Eh
Sum of electronic and thermal Free Energies -3059.932630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6166 -0.7931 -0.0393 3.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.0565 -304.1783 -295.3833 -4.3720 0.2494 -3.6264

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