GENERAL INFO

Title: XX
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23041
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C25H16F12O8Rh2
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: -2981.47287932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4348 -1.9618 -3.5806 4.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.1535 -278.8540 -277.7088 0.0207 1.7556 0.5128

JOB |

Energies

Energy Value Units
SCF Done: -2981.47287932 Eh
Zero-point correction 0.398567 Eh
Thermal correction to Energy 0.443243 Eh
Thermal correction to Enthalpy 0.444187 Eh
Thermal correction to Gibbs Free Energy 0.314410 Eh
Sum of electronic and zero-point Energies -2981.074313 Eh
Sum of electronic and thermal Energies -2981.029637 Eh
Sum of electronic and thermal Enthalpies -2981.028692 Eh
Sum of electronic and thermal Free Energies -2981.158470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4348 -1.9618 -3.5806 4.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.1535 -278.8539 -277.7088 0.0207 1.7557 0.5128

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