GENERAL INFO

Title: fl_cat_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93248
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H15
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: -771.020340351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0456 0.0673 0.2924 0.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2636 -75.0897 -50.3491 -1.8817 0.1890 0.4515

JOB |

Energies

Energy Value Units
SCF Done: -771.020340351 Eh
Zero-point correction 0.286627 Eh
Thermal correction to Energy 0.301881 Eh
Thermal correction to Enthalpy 0.302825 Eh
Thermal correction to Gibbs Free Energy 0.243768 Eh
Sum of electronic and zero-point Energies -770.733714 Eh
Sum of electronic and thermal Energies -770.718460 Eh
Sum of electronic and thermal Enthalpies -770.717515 Eh
Sum of electronic and thermal Free Energies -770.776573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0456 0.0673 0.2924 0.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2636 -75.0897 -50.3491 -1.8817 0.1890 0.4515

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