GENERAL INFO

Title: XXII
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23082
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C23H18F12O8Rh2
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: -2906.46978195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2276 3.0104 -3.5792 5.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.5145 -274.4395 -277.0942 -1.4212 5.5396 -2.6473

JOB |

Energies

Energy Value Units
SCF Done: -2906.46978195 Eh
Zero-point correction 0.411363 Eh
Thermal correction to Energy 0.454922 Eh
Thermal correction to Enthalpy 0.455866 Eh
Thermal correction to Gibbs Free Energy 0.329294 Eh
Sum of electronic and zero-point Energies -2906.058419 Eh
Sum of electronic and thermal Energies -2906.014860 Eh
Sum of electronic and thermal Enthalpies -2906.013916 Eh
Sum of electronic and thermal Free Energies -2906.140488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2276 3.0105 -3.5792 5.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.5145 -274.4395 -277.0942 -1.4212 5.5396 -2.6473

Report data Creative Commons License
This HTML file Creative Commons License