GENERAL INFO

Title: IV_star
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23047
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: -3021.96753334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4581 -12.4993 -9.5310 17.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.7141 -280.1101 -285.6748 -20.0114 -14.2465 9.5084

JOB |

Energies

Energy Value Units
SCF Done: -3021.96753334 Eh
Zero-point correction 0.445799 Eh
Thermal correction to Energy 0.493736 Eh
Thermal correction to Enthalpy 0.494680 Eh
Thermal correction to Gibbs Free Energy 0.359815 Eh
Sum of electronic and zero-point Energies -3021.521735 Eh
Sum of electronic and thermal Energies -3021.473797 Eh
Sum of electronic and thermal Enthalpies -3021.472853 Eh
Sum of electronic and thermal Free Energies -3021.607718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4580 -12.4993 -9.5310 17.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.7140 -280.1101 -285.6747 -20.0114 -14.2465 9.5084

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