GENERAL INFO

Title: XV
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23045
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: -3060.30866665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9105 11.8047 -3.6103 15.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.2044 -278.0331 -292.7651 -1.1872 2.5171 -10.0715

JOB |

Energies

Energy Value Units
SCF Done: -3060.30866665 Eh
Zero-point correction 0.468922 Eh
Thermal correction to Energy 0.517774 Eh
Thermal correction to Enthalpy 0.518718 Eh
Thermal correction to Gibbs Free Energy 0.381229 Eh
Sum of electronic and zero-point Energies -3059.839744 Eh
Sum of electronic and thermal Energies -3059.790892 Eh
Sum of electronic and thermal Enthalpies -3059.789948 Eh
Sum of electronic and thermal Free Energies -3059.927437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9105 11.8047 -3.6103 15.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.2044 -278.0331 -292.7652 -1.1872 2.5171 -10.0716

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