GENERAL INFO

Title: /BenzylAlcohol TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28452
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 BenzylAlcohol
Eps= 12.457000
Eps(inf)= 2.370368

JOB |

Energies

Energy Value Units
SCF Done: -670.361930770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6281 5.7306 1.2524 14.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0891 -83.4643 -88.7110 -4.5216 -4.5423 3.9300

JOB |

Energies

Energy Value Units
SCF Done: -670.361930770 Eh
Zero-point correction 0.235880 Eh
Thermal correction to Energy 0.250902 Eh
Thermal correction to Enthalpy 0.251846 Eh
Thermal correction to Gibbs Free Energy 0.191522 Eh
Sum of electronic and zero-point Energies -670.126051 Eh
Sum of electronic and thermal Energies -670.111029 Eh
Sum of electronic and thermal Enthalpies -670.110085 Eh
Sum of electronic and thermal Free Energies -670.170409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6281 5.7306 1.2524 14.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0891 -83.4644 -88.7110 -4.5216 -4.5423 3.9300

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