GENERAL INFO

Title: fl_rad_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93221
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: 0 2

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: -771.201910568 Eh

Spin

S^2

S**2 before annihilation = 0.7731

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0270 0.0393 1.4372 1.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2222 -103.3173 -94.3780 -2.3389 0.1339 0.2212

JOB |

Energies

Energy Value Units
SCF Done: -771.201910568 Eh
Zero-point correction 0.285066 Eh
Thermal correction to Energy 0.300310 Eh
Thermal correction to Enthalpy 0.301255 Eh
Thermal correction to Gibbs Free Energy 0.241491 Eh
Sum of electronic and zero-point Energies -770.916845 Eh
Sum of electronic and thermal Energies -770.901600 Eh
Sum of electronic and thermal Enthalpies -770.900656 Eh
Sum of electronic and thermal Free Energies -770.960419 Eh

Spin

S^2

S**2 before annihilation = 0.7731

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0270 0.0393 1.4372 1.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2222 -103.3173 -94.3779 -2.3389 0.1339 0.2212

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