GENERAL INFO

Title: VII
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23078
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: -3060.29737165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1197 14.2219 0.1589 14.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.5629 -268.7330 -297.6143 11.0927 -4.0177 8.3673

JOB |

Energies

Energy Value Units
SCF Done: -3060.29737165 Eh
Zero-point correction 0.471900 Eh
Thermal correction to Energy 0.519570 Eh
Thermal correction to Enthalpy 0.520515 Eh
Thermal correction to Gibbs Free Energy 0.386087 Eh
Sum of electronic and zero-point Energies -3059.825472 Eh
Sum of electronic and thermal Energies -3059.777801 Eh
Sum of electronic and thermal Enthalpies -3059.776857 Eh
Sum of electronic and thermal Free Energies -3059.911284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1197 14.2220 0.1589 14.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.5629 -268.7330 -297.6143 11.0927 -4.0177 8.3673

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