GENERAL INFO

Title: X
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23017
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: -3060.32443088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6172 -4.7824 1.6394 5.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.5025 -287.8319 -291.6842 2.1056 0.3085 -2.9552

JOB |

Energies

Energy Value Units
SCF Done: -3060.32443088 Eh
Zero-point correction 0.472205 Eh
Thermal correction to Energy 0.519663 Eh
Thermal correction to Enthalpy 0.520607 Eh
Thermal correction to Gibbs Free Energy 0.386503 Eh
Sum of electronic and zero-point Energies -3059.852225 Eh
Sum of electronic and thermal Energies -3059.804768 Eh
Sum of electronic and thermal Enthalpies -3059.803824 Eh
Sum of electronic and thermal Free Energies -3059.937928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6172 -4.7824 1.6394 5.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.5025 -287.8319 -291.6842 2.1056 0.3085 -2.9552

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