GENERAL INFO

Title: /p_Isopropyltoluene TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28252
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-IsoPropylToluene
Eps= 2.232200
Eps(inf)= 2.222783

JOB |

Energies

Energy Value Units
SCF Done: -670.347281924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5999 4.2046 1.3211 14.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8733 -83.5791 -89.1677 -1.6820 -3.9973 2.3477

JOB |

Energies

Energy Value Units
SCF Done: -670.347281924 Eh
Zero-point correction 0.234661 Eh
Thermal correction to Energy 0.249997 Eh
Thermal correction to Enthalpy 0.250942 Eh
Thermal correction to Gibbs Free Energy 0.188849 Eh
Sum of electronic and zero-point Energies -670.112621 Eh
Sum of electronic and thermal Energies -670.097285 Eh
Sum of electronic and thermal Enthalpies -670.096340 Eh
Sum of electronic and thermal Free Energies -670.158433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5999 4.2046 1.3211 14.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8732 -83.5791 -89.1677 -1.6819 -3.9973 2.3477

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