GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TS_H_Cp_II_III TS_H_Cp_II_III
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23541
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C13H13NO4Rh
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: -967.855493659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0742 -8.2859 -3.5184 9.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9863 -101.8320 -109.0953 2.5348 4.2771 -1.0951

JOB |

Energies

Energy Value Units
SCF Done: -967.855493659 Eh
Zero-point correction 0.239627 Eh
Thermal correction to Energy 0.256863 Eh
Thermal correction to Enthalpy 0.257807 Eh
Thermal correction to Gibbs Free Energy 0.193738 Eh
Sum of electronic and zero-point Energies -967.615866 Eh
Sum of electronic and thermal Energies -967.598631 Eh
Sum of electronic and thermal Enthalpies -967.597687 Eh
Sum of electronic and thermal Free Energies -967.661756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0742 -8.2859 -3.5184 9.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9863 -101.8320 -109.0953 2.5348 4.2771 -1.0951

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