GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S1 S1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23569
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C9H11O4Rh
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -759.851301695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4089 -2.4165 -1.0364 6.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7981 -92.5162 -94.7485 -3.0627 -0.1486 -7.1754

JOB |

Energies

Energy Value Units
SCF Done: -759.851301695 Eh
Zero-point correction 0.190284 Eh
Thermal correction to Energy 0.205181 Eh
Thermal correction to Enthalpy 0.206125 Eh
Thermal correction to Gibbs Free Energy 0.147163 Eh
Sum of electronic and zero-point Energies -759.661018 Eh
Sum of electronic and thermal Energies -759.646121 Eh
Sum of electronic and thermal Enthalpies -759.645177 Eh
Sum of electronic and thermal Free Energies -759.704138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4089 -2.4165 -1.0364 6.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7981 -92.5162 -94.7485 -3.0627 -0.1486 -7.1754

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