GENERAL INFO

Title: flno2_rad_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93230
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H13N2O4
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: -1180.22033767 Eh

Spin

S^2

S**2 before annihilation = 0.7707

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 -0.1666 11.7069 11.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7962 -183.2652 -150.2879 -5.1515 0.1600 -0.2893

JOB |

Energies

Energy Value Units
SCF Done: -1180.22033767 Eh
Zero-point correction 0.290200 Eh
Thermal correction to Energy 0.310647 Eh
Thermal correction to Enthalpy 0.311591 Eh
Thermal correction to Gibbs Free Energy 0.238465 Eh
Sum of electronic and zero-point Energies -1179.930138 Eh
Sum of electronic and thermal Energies -1179.909691 Eh
Sum of electronic and thermal Enthalpies -1179.908747 Eh
Sum of electronic and thermal Free Energies -1179.981873 Eh

Spin

S^2

S**2 before annihilation = 0.7707

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 -0.1666 11.7069 11.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7962 -183.2655 -150.2881 -5.1515 0.1600 -0.2893

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