GENERAL INFO

Title: /Cyclohexane TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28402
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 CycloHexane
Eps= 2.016500
Eps(inf)= 2.035188

JOB |

Energies

Energy Value Units
SCF Done: -670.345106380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7206 2.9967 2.4786 14.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3960 -82.1852 -88.9060 0.8920 -2.7857 -2.4752

JOB |

Energies

Energy Value Units
SCF Done: -670.345106380 Eh
Zero-point correction 0.234556 Eh
Thermal correction to Energy 0.249901 Eh
Thermal correction to Enthalpy 0.250845 Eh
Thermal correction to Gibbs Free Energy 0.189538 Eh
Sum of electronic and zero-point Energies -670.110551 Eh
Sum of electronic and thermal Energies -670.095205 Eh
Sum of electronic and thermal Enthalpies -670.094261 Eh
Sum of electronic and thermal Free Energies -670.155569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7206 2.9967 2.4786 14.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3960 -82.1853 -88.9060 0.8920 -2.7857 -2.4752

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