GENERAL INFO

Title: /CarbonTetraChloride TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28432
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 CarbonTetraChloride
Eps= 2.228000
Eps(inf)= 2.131892

JOB |

Energies

Energy Value Units
SCF Done: -670.348257500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5376 4.2226 1.3195 14.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9631 -83.6702 -89.1151 -1.7081 -3.9731 2.2709

JOB |

Energies

Energy Value Units
SCF Done: -670.348257500 Eh
Zero-point correction 0.234605 Eh
Thermal correction to Energy 0.249919 Eh
Thermal correction to Enthalpy 0.250863 Eh
Thermal correction to Gibbs Free Energy 0.189231 Eh
Sum of electronic and zero-point Energies -670.113653 Eh
Sum of electronic and thermal Energies -670.098339 Eh
Sum of electronic and thermal Enthalpies -670.097394 Eh
Sum of electronic and thermal Free Energies -670.159027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5376 4.2226 1.3195 14.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9630 -83.6702 -89.1151 -1.7081 -3.9731 2.2709

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