GENERAL INFO

Title: IV
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23054
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C26H20F12O8Rh2
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: -3021.98482747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8346 -9.6583 -10.5022 16.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0550 -288.0271 -282.5917 -14.2847 -17.1787 4.6983

JOB |

Energies

Energy Value Units
SCF Done: -3021.98482747 Eh
Zero-point correction 0.445514 Eh
Thermal correction to Energy 0.493222 Eh
Thermal correction to Enthalpy 0.494167 Eh
Thermal correction to Gibbs Free Energy 0.359861 Eh
Sum of electronic and zero-point Energies -3021.539314 Eh
Sum of electronic and thermal Energies -3021.491605 Eh
Sum of electronic and thermal Enthalpies -3021.490661 Eh
Sum of electronic and thermal Free Energies -3021.624966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8346 -9.6583 -10.5022 16.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0551 -288.0271 -282.5917 -14.2847 -17.1787 4.6983

Report data Creative Commons License
This HTML file Creative Commons License