GENERAL INFO

Title: /p_Xylene TS_Decomp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28241
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: -670.506028278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4770 -6.6837 1.3695 11.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1455 -90.6558 -83.6747 -9.1451 0.6133 7.1268

JOB |

Energies

Energy Value Units
SCF Done: -670.506028278 Eh
Zero-point correction 0.237919 Eh
Thermal correction to Energy 0.252504 Eh
Thermal correction to Enthalpy 0.253448 Eh
Thermal correction to Gibbs Free Energy 0.194982 Eh
Sum of electronic and zero-point Energies -670.268109 Eh
Sum of electronic and thermal Energies -670.253524 Eh
Sum of electronic and thermal Enthalpies -670.252580 Eh
Sum of electronic and thermal Free Energies -670.311046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4770 -6.6837 1.3695 11.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1455 -90.6558 -83.6747 -9.1451 0.6133 7.1268

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