GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/KIE_110/TS_D_Cp_II_III_110 TS_D_Cp_II_III_110
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23681
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C13H13NO4Rh
Calculation type: Geometry optimization Minimum
Method(s): wb97xd - Grimme-D2
Temperature 385.150 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: -967.855494056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0734 -8.2856 -3.5180 9.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9870 -101.8296 -109.0960 2.5377 4.2759 -1.0936

JOB |

Energies

Energy Value Units
SCF Done: -967.855494056 Eh
Zero-point correction 0.224420 Eh
Thermal correction to Energy 0.253024 Eh
Thermal correction to Enthalpy 0.254244 Eh
Thermal correction to Gibbs Free Energy 0.157649 Eh
Sum of electronic and zero-point Energies -967.631074 Eh
Sum of electronic and thermal Energies -967.602470 Eh
Sum of electronic and thermal Enthalpies -967.601250 Eh
Sum of electronic and thermal Free Energies -967.697845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0734 -8.2856 -3.5180 9.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9870 -101.8296 -109.0960 2.5377 4.2759 -1.0936

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