GENERAL INFO

Title: A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23023
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C44H40F12O8Rh2
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: -3720.01333334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 -0.0029 -0.3449 0.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.1815 -393.1410 -386.5714 -4.3023 0.0030 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -3720.01333334 Eh
Zero-point correction 0.774063 Eh
Thermal correction to Energy 0.840845 Eh
Thermal correction to Enthalpy 0.841789 Eh
Thermal correction to Gibbs Free Energy 0.665859 Eh
Sum of electronic and zero-point Energies -3719.239270 Eh
Sum of electronic and thermal Energies -3719.172488 Eh
Sum of electronic and thermal Enthalpies -3719.171544 Eh
Sum of electronic and thermal Free Energies -3719.347474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 -0.0029 -0.3449 0.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-386.1814 -393.1409 -386.5713 -4.3023 0.0030 0.0026

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