GENERAL INFO

Title: /Chlorobenzene TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
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: 0 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 ChloroBenzene
Eps= 5.696800
Eps(inf)= 2.322881

JOB |

Energies

Energy Value Units
SCF Done: -670.356747963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3851 4.7541 1.1462 14.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2521 -83.4201 -89.1443 -2.7941 -4.1520 3.6199

JOB |

Energies

Energy Value Units
SCF Done: -670.356747963 Eh
Zero-point correction 0.234593 Eh
Thermal correction to Energy 0.249793 Eh
Thermal correction to Enthalpy 0.250737 Eh
Thermal correction to Gibbs Free Energy 0.189814 Eh
Sum of electronic and zero-point Energies -670.122155 Eh
Sum of electronic and thermal Energies -670.106955 Eh
Sum of electronic and thermal Enthalpies -670.106011 Eh
Sum of electronic and thermal Free Energies -670.166934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3851 4.7541 1.1462 14.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2522 -83.4201 -89.1443 -2.7941 -4.1521 3.6199

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