GENERAL INFO

Title: XVIII
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23049
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C25H16F12O8Rh2
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: -2981.42785030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7321 0.8570 -4.5651 14.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8770 -300.8275 -275.7551 16.6632 -13.1600 1.0746

JOB |

Energies

Energy Value Units
SCF Done: -2981.42785030 Eh
Zero-point correction 0.394571 Eh
Thermal correction to Energy 0.440786 Eh
Thermal correction to Enthalpy 0.441730 Eh
Thermal correction to Gibbs Free Energy 0.308229 Eh
Sum of electronic and zero-point Energies -2981.033279 Eh
Sum of electronic and thermal Energies -2980.987064 Eh
Sum of electronic and thermal Enthalpies -2980.986120 Eh
Sum of electronic and thermal Free Energies -2981.119621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7321 0.8570 -4.5651 14.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8770 -300.8275 -275.7550 16.6632 -13.1600 1.0746

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