GENERAL INFO

Title: flno2obn_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93233
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C28H22N2O5
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: -1565.74746389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4042 6.4050 -1.5129 7.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3328 -208.7569 -214.8148 -16.6211 -19.2492 13.8821

JOB |

Energies

Energy Value Units
SCF Done: -1565.74746389 Eh
Zero-point correction 0.443126 Eh
Thermal correction to Energy 0.473126 Eh
Thermal correction to Enthalpy 0.474071 Eh
Thermal correction to Gibbs Free Energy 0.375022 Eh
Sum of electronic and zero-point Energies -1565.304338 Eh
Sum of electronic and thermal Energies -1565.274337 Eh
Sum of electronic and thermal Enthalpies -1565.273393 Eh
Sum of electronic and thermal Free Energies -1565.372442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4043 6.4049 -1.5129 7.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3326 -208.7567 -214.8147 -16.6210 -19.2493 13.8821

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