GENERAL INFO

Title: flno2obn_meoh_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93234
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C29H26N2O6
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: -1681.48883842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1869 7.5316 1.0301 8.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4788 -229.5634 -242.7639 -13.6316 -16.4725 11.5039

JOB |

Energies

Energy Value Units
SCF Done: -1681.48883842 Eh
Zero-point correction 0.497733 Eh
Thermal correction to Energy 0.531972 Eh
Thermal correction to Enthalpy 0.532916 Eh
Thermal correction to Gibbs Free Energy 0.425467 Eh
Sum of electronic and zero-point Energies -1680.991105 Eh
Sum of electronic and thermal Energies -1680.956867 Eh
Sum of electronic and thermal Enthalpies -1680.955922 Eh
Sum of electronic and thermal Free Energies -1681.063372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1869 7.5316 1.0300 8.6784

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4788 -229.5634 -242.7639 -13.6317 -16.4726 11.5040

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