GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TSS14_S15 TSS14-S15
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23587
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C12H12N2O4Rh
Calculation type: Geometry optimization TS
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: -983.875122813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4682 -8.2438 -0.9349 8.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0291 -98.3920 -115.6105 2.8129 2.5621 -1.6836

JOB |

Energies

Energy Value Units
SCF Done: -983.875122813 Eh
Zero-point correction 0.228314 Eh
Thermal correction to Energy 0.245202 Eh
Thermal correction to Enthalpy 0.246147 Eh
Thermal correction to Gibbs Free Energy 0.183331 Eh
Sum of electronic and zero-point Energies -983.646809 Eh
Sum of electronic and thermal Energies -983.629920 Eh
Sum of electronic and thermal Enthalpies -983.628976 Eh
Sum of electronic and thermal Free Energies -983.691792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4682 -8.2438 -0.9349 8.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0291 -98.3920 -115.6105 2.8129 2.5621 -1.6836

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