GENERAL INFO

Title: /Rh/Rh Rh2TFA4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/27385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Armengol i Relats, Helena
Formula: C8F12O8Rh2
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: -2323.96839904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 0.1002 0.2813 0.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3359 -195.2460 -186.8638 0.0074 -0.7150 0.5344

JOB |

Energies

Energy Value Units
SCF Done: -2323.96839904 Eh
Zero-point correction 0.118638 Eh
Thermal correction to Energy 0.147701 Eh
Thermal correction to Enthalpy 0.148646 Eh
Thermal correction to Gibbs Free Energy 0.052487 Eh
Sum of electronic and zero-point Energies -2323.849761 Eh
Sum of electronic and thermal Energies -2323.820698 Eh
Sum of electronic and thermal Enthalpies -2323.819754 Eh
Sum of electronic and thermal Free Energies -2323.915912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 0.1002 0.2813 0.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3359 -195.2459 -186.8638 0.0074 -0.7150 0.5344

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