GENERAL INFO

Title: ar2dmnomeobn_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93358
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C24H27NO2
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent PMMA
Eps= 3.900000
Eps(inf)= 2.222000

JOB |

Energies

Energy Value Units
SCF Done: -1136.04582093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0069 -1.4987 3.4542 4.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9039 -139.0907 -156.0201 -0.1034 2.0245 -6.9828

JOB |

Energies

Energy Value Units
SCF Done: -1136.04582093 Eh
Zero-point correction 0.459164 Eh
Thermal correction to Energy 0.485000 Eh
Thermal correction to Enthalpy 0.485944 Eh
Thermal correction to Gibbs Free Energy 0.399173 Eh
Sum of electronic and zero-point Energies -1135.586657 Eh
Sum of electronic and thermal Energies -1135.560821 Eh
Sum of electronic and thermal Enthalpies -1135.559877 Eh
Sum of electronic and thermal Free Energies -1135.646648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0069 -1.4987 3.4542 4.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9039 -139.0908 -156.0201 -0.1033 2.0245 -6.9827

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