GENERAL INFO

Title: XVI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23056
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: -3060.33830422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6789 2.2937 -3.5706 4.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.4138 -291.2935 -283.5068 5.4559 -7.6904 -5.4386

JOB |

Energies

Energy Value Units
SCF Done: -3060.33830422 Eh
Zero-point correction 0.472766 Eh
Thermal correction to Energy 0.520136 Eh
Thermal correction to Enthalpy 0.521080 Eh
Thermal correction to Gibbs Free Energy 0.386984 Eh
Sum of electronic and zero-point Energies -3059.865539 Eh
Sum of electronic and thermal Energies -3059.818168 Eh
Sum of electronic and thermal Enthalpies -3059.817224 Eh
Sum of electronic and thermal Free Energies -3059.951320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6789 2.2937 -3.5706 4.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.4139 -291.2935 -283.5069 5.4559 -7.6904 -5.4386

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