GENERAL INFO

Title: /Toluene TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28212
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -670.348649692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5525 4.2415 1.2778 14.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6158 -83.5426 -89.1912 -1.8108 -4.0536 2.6517

JOB |

Energies

Energy Value Units
SCF Done: -670.348649692 Eh
Zero-point correction 0.234521 Eh
Thermal correction to Energy 0.249926 Eh
Thermal correction to Enthalpy 0.250870 Eh
Thermal correction to Gibbs Free Energy 0.188134 Eh
Sum of electronic and zero-point Energies -670.114129 Eh
Sum of electronic and thermal Energies -670.098724 Eh
Sum of electronic and thermal Enthalpies -670.097780 Eh
Sum of electronic and thermal Free Energies -670.160516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5525 4.2415 1.2778 14.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6158 -83.5426 -89.1912 -1.8108 -4.0536 2.6517

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