GENERAL INFO

Title: flno2cnoac_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93239
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C24H17N3O6
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: -1540.27251171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8197 -7.1822 8.5961 13.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9145 -199.7367 -221.7613 -15.5914 -3.0005 -1.7583

JOB |

Energies

Energy Value Units
SCF Done: -1540.27251171 Eh
Zero-point correction 0.372209 Eh
Thermal correction to Energy 0.400723 Eh
Thermal correction to Enthalpy 0.401667 Eh
Thermal correction to Gibbs Free Energy 0.309715 Eh
Sum of electronic and zero-point Energies -1539.900303 Eh
Sum of electronic and thermal Energies -1539.871789 Eh
Sum of electronic and thermal Enthalpies -1539.870844 Eh
Sum of electronic and thermal Free Energies -1539.962797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8197 -7.1822 8.5961 13.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9144 -199.7368 -221.7614 -15.5914 -3.0006 -1.7584

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