GENERAL INFO

Title: B
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23014
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C24H28F12O10Rh2
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: -3101.08521231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2438 -0.0576 1.0855 1.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7626 -277.3620 -312.1050 15.7961 0.7188 2.3356

JOB |

Energies

Energy Value Units
SCF Done: -3101.08521231 Eh
Zero-point correction 0.538332 Eh
Thermal correction to Energy 0.589387 Eh
Thermal correction to Enthalpy 0.590331 Eh
Thermal correction to Gibbs Free Energy 0.446667 Eh
Sum of electronic and zero-point Energies -3100.546881 Eh
Sum of electronic and thermal Energies -3100.495825 Eh
Sum of electronic and thermal Enthalpies -3100.494881 Eh
Sum of electronic and thermal Free Energies -3100.638545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2438 -0.0576 1.0855 1.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7625 -277.3620 -312.1050 15.7961 0.7188 2.3356

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