GENERAL INFO

Title: /Ethanol Py_Add_Prod
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization Minimum
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 Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -670.505074826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3825 -3.6558 -0.9162 4.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7733 -89.2924 -75.0716 -7.8229 3.2962 -0.9648

JOB |

Energies

Energy Value Units
SCF Done: -670.505074826 Eh
Zero-point correction 0.243693 Eh
Thermal correction to Energy 0.257876 Eh
Thermal correction to Enthalpy 0.258820 Eh
Thermal correction to Gibbs Free Energy 0.202185 Eh
Sum of electronic and zero-point Energies -670.261382 Eh
Sum of electronic and thermal Energies -670.247199 Eh
Sum of electronic and thermal Enthalpies -670.246255 Eh
Sum of electronic and thermal Free Energies -670.302890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3825 -3.6558 -0.9162 4.0144

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7733 -89.2925 -75.0716 -7.8229 3.2962 -0.9648

Report data Creative Commons License
This HTML file Creative Commons License