GENERAL INFO

Title: /Toluene TS_Py_Addition
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28207
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: -670.485703479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5049 2.1393 3.4556 6.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3931 -81.9233 -77.3164 -4.8616 2.1166 -7.1972

JOB |

Energies

Energy Value Units
SCF Done: -670.485703479 Eh
Zero-point correction 0.243533 Eh
Thermal correction to Energy 0.257407 Eh
Thermal correction to Enthalpy 0.258352 Eh
Thermal correction to Gibbs Free Energy 0.202325 Eh
Sum of electronic and zero-point Energies -670.242171 Eh
Sum of electronic and thermal Energies -670.228296 Eh
Sum of electronic and thermal Enthalpies -670.227352 Eh
Sum of electronic and thermal Free Energies -670.283379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5049 2.1393 3.4556 6.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3931 -81.9233 -77.3164 -4.8616 2.1165 -7.1972

Report data Creative Commons License
This HTML file Creative Commons License