GENERAL INFO

Title: XIV
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23122
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: -3060.33694360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5720 2.1487 -2.8832 3.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.1373 -298.4445 -285.6176 -1.1562 3.7168 -10.5549

JOB |

Energies

Energy Value Units
SCF Done: -3060.33694360 Eh
Zero-point correction 0.472747 Eh
Thermal correction to Energy 0.520188 Eh
Thermal correction to Enthalpy 0.521133 Eh
Thermal correction to Gibbs Free Energy 0.387444 Eh
Sum of electronic and zero-point Energies -3059.864196 Eh
Sum of electronic and thermal Energies -3059.816755 Eh
Sum of electronic and thermal Enthalpies -3059.815811 Eh
Sum of electronic and thermal Free Energies -3059.949500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5720 2.1487 -2.8832 3.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.1373 -298.4445 -285.6175 -1.1562 3.7168 -10.5549

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