GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S12 S12
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23476
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C12H12N2O4Rh
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: 1 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: -983.908090801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5614 -4.8871 -4.2118 6.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7070 -93.5245 -108.5816 -6.5077 3.0142 -5.8861

JOB |

Energies

Energy Value Units
SCF Done: -983.908090801 Eh
Zero-point correction 0.232568 Eh
Thermal correction to Energy 0.250429 Eh
Thermal correction to Enthalpy 0.251374 Eh
Thermal correction to Gibbs Free Energy 0.183992 Eh
Sum of electronic and zero-point Energies -983.675523 Eh
Sum of electronic and thermal Energies -983.657661 Eh
Sum of electronic and thermal Enthalpies -983.656717 Eh
Sum of electronic and thermal Free Energies -983.724098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5614 -4.8871 -4.2118 6.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7070 -93.5245 -108.5816 -6.5077 3.0142 -5.8861

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