GENERAL INFO

Title: /Acetonitrile TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28472
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -670.361316149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4642 5.5167 1.2198 14.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3830 -83.8850 -88.9493 -3.9768 -4.3559 3.7746

JOB |

Energies

Energy Value Units
SCF Done: -670.361316149 Eh
Zero-point correction 0.234835 Eh
Thermal correction to Energy 0.249984 Eh
Thermal correction to Enthalpy 0.250928 Eh
Thermal correction to Gibbs Free Energy 0.190106 Eh
Sum of electronic and zero-point Energies -670.126481 Eh
Sum of electronic and thermal Energies -670.111332 Eh
Sum of electronic and thermal Enthalpies -670.110388 Eh
Sum of electronic and thermal Free Energies -670.171211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4642 5.5167 1.2198 14.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3830 -83.8850 -88.9493 -3.9768 -4.3559 3.7746

Report data Creative Commons License
This HTML file Creative Commons License