GENERAL INFO

Title: flcnoac_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93245
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C24H19NO2
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: -1131.25928075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1635 4.7322 0.5020 5.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0071 -136.4155 -143.6706 15.4467 -2.2104 10.9841

JOB |

Energies

Energy Value Units
SCF Done: -1131.25928075 Eh
Zero-point correction 0.367089 Eh
Thermal correction to Energy 0.390379 Eh
Thermal correction to Enthalpy 0.391323 Eh
Thermal correction to Gibbs Free Energy 0.312270 Eh
Sum of electronic and zero-point Energies -1130.892192 Eh
Sum of electronic and thermal Energies -1130.868902 Eh
Sum of electronic and thermal Enthalpies -1130.867958 Eh
Sum of electronic and thermal Free Energies -1130.947011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1635 4.7322 0.5019 5.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0072 -136.4156 -143.6707 15.4467 -2.2104 10.9841

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