GENERAL INFO

Title: /NitroMethane TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization TS
Method(s): WB97XD - 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 NitroMethane
Eps= 36.562000
Eps(inf)= 1.909095

JOB |

Energies

Energy Value Units
SCF Done: -670.359716264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4595 5.4838 1.2181 14.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6206 -83.8539 -88.9782 -3.9411 -4.3469 3.7897

JOB |

Energies

Energy Value Units
SCF Done: -670.359716264 Eh
Zero-point correction 0.234893 Eh
Thermal correction to Energy 0.250006 Eh
Thermal correction to Enthalpy 0.250950 Eh
Thermal correction to Gibbs Free Energy 0.190282 Eh
Sum of electronic and zero-point Energies -670.124823 Eh
Sum of electronic and thermal Energies -670.109710 Eh
Sum of electronic and thermal Enthalpies -670.108766 Eh
Sum of electronic and thermal Free Energies -670.169434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4595 5.4838 1.2182 14.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6206 -83.8539 -88.9782 -3.9411 -4.3469 3.7897

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