GENERAL INFO

Title: /o_Nitrotoluene TS_Py_Addition
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28256
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 o-NitroToluene
Eps= 25.669000
Eps(inf)= 2.387025

JOB |

Energies

Energy Value Units
SCF Done: -670.494397986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4386 2.1893 4.6175 6.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7233 -81.2850 -78.1838 -5.7961 2.7019 -7.9302

JOB |

Energies

Energy Value Units
SCF Done: -670.494397986 Eh
Zero-point correction 0.243360 Eh
Thermal correction to Energy 0.257080 Eh
Thermal correction to Enthalpy 0.258024 Eh
Thermal correction to Gibbs Free Energy 0.202690 Eh
Sum of electronic and zero-point Energies -670.251038 Eh
Sum of electronic and thermal Energies -670.237318 Eh
Sum of electronic and thermal Enthalpies -670.236374 Eh
Sum of electronic and thermal Free Energies -670.291708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4386 2.1893 4.6175 6.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7233 -81.2850 -78.1838 -5.7960 2.7019 -7.9302

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