GENERAL INFO

Title: flno2_cat_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93242
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H13N2O4
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: 1 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: -1180.01062795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0217 -0.2099 15.5051 15.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3870 -147.2987 -92.9213 -4.9658 0.4581 -0.3075

JOB |

Energies

Energy Value Units
SCF Done: -1180.01062795 Eh
Zero-point correction 0.291385 Eh
Thermal correction to Energy 0.311864 Eh
Thermal correction to Enthalpy 0.312808 Eh
Thermal correction to Gibbs Free Energy 0.239766 Eh
Sum of electronic and zero-point Energies -1179.719243 Eh
Sum of electronic and thermal Energies -1179.698764 Eh
Sum of electronic and thermal Enthalpies -1179.697820 Eh
Sum of electronic and thermal Free Energies -1179.770862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0217 -0.2099 15.5051 15.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3870 -147.2991 -92.9213 -4.9658 0.4581 -0.3076

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