GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TS_NO2_Cpstar_II_III TS_NO2_Cpstar_II_III
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23489
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C19H24N2O6Rh
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: -1408.16991900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5134 -7.2714 -1.7807 11.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9071 -156.0780 -152.4056 -9.8020 -7.6553 -2.9622

JOB |

Energies

Energy Value Units
SCF Done: -1408.16991900 Eh
Zero-point correction 0.411862 Eh
Thermal correction to Energy 0.441019 Eh
Thermal correction to Enthalpy 0.441963 Eh
Thermal correction to Gibbs Free Energy 0.353391 Eh
Sum of electronic and zero-point Energies -1407.758057 Eh
Sum of electronic and thermal Energies -1407.728900 Eh
Sum of electronic and thermal Enthalpies -1407.727956 Eh
Sum of electronic and thermal Free Energies -1407.816528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5134 -7.2714 -1.7807 11.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9071 -156.0780 -152.4056 -9.8020 -7.6553 -2.9622

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