GENERAL INFO

Title: /p_Xylene TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28242
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 p-Xylene
Eps= 2.270500
Eps(inf)= 2.237418

JOB |

Energies

Energy Value Units
SCF Done: -670.347637722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5784 4.2216 1.3071 14.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8202 -83.5893 -89.1655 -1.7268 -4.0090 2.4273

JOB |

Energies

Energy Value Units
SCF Done: -670.347637722 Eh
Zero-point correction 0.234643 Eh
Thermal correction to Energy 0.249979 Eh
Thermal correction to Enthalpy 0.250923 Eh
Thermal correction to Gibbs Free Energy 0.188913 Eh
Sum of electronic and zero-point Energies -670.112994 Eh
Sum of electronic and thermal Energies -670.097659 Eh
Sum of electronic and thermal Enthalpies -670.096715 Eh
Sum of electronic and thermal Free Energies -670.158725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5784 4.2216 1.3071 14.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8203 -83.5893 -89.1655 -1.7268 -4.0090 2.4273

Report data Creative Commons License
This HTML file Creative Commons License