GENERAL INFO

Title: /Methanol Py_Add_Prod
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28287
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 Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -670.505189832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4779 -3.8261 -0.9112 4.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3409 -89.4419 -74.8785 -7.9780 3.3033 -0.8102

JOB |

Energies

Energy Value Units
SCF Done: -670.505189832 Eh
Zero-point correction 0.243625 Eh
Thermal correction to Energy 0.257811 Eh
Thermal correction to Enthalpy 0.258756 Eh
Thermal correction to Gibbs Free Energy 0.202236 Eh
Sum of electronic and zero-point Energies -670.261565 Eh
Sum of electronic and thermal Energies -670.247378 Eh
Sum of electronic and thermal Enthalpies -670.246434 Eh
Sum of electronic and thermal Free Energies -670.302953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4779 -3.8261 -0.9112 4.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3409 -89.4419 -74.8785 -7.9780 3.3033 -0.8102

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