GENERAL INFO

Title: /NitroBenzene TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28282
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 NitroBenzene
Eps= 34.809000
Eps(inf)= 2.421758

JOB |

Energies

Energy Value Units
SCF Done: -670.361173762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3847 5.2549 1.1182 14.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5505 -83.4636 -89.0913 -3.5698 -4.2214 4.0323

JOB |

Energies

Energy Value Units
SCF Done: -670.361173762 Eh
Zero-point correction 0.234698 Eh
Thermal correction to Energy 0.249803 Eh
Thermal correction to Enthalpy 0.250748 Eh
Thermal correction to Gibbs Free Energy 0.190334 Eh
Sum of electronic and zero-point Energies -670.126476 Eh
Sum of electronic and thermal Energies -670.111370 Eh
Sum of electronic and thermal Enthalpies -670.110426 Eh
Sum of electronic and thermal Free Energies -670.170840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3847 5.2549 1.1182 14.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5505 -83.4637 -89.0913 -3.5698 -4.2214 4.0323

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