GENERAL INFO

Title: ar3no2_rad_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93259
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H15N2O4
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: -1181.40937234 Eh

Spin

S^2

S**2 before annihilation = 0.7757

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0303 0.0438 8.2695 8.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3012 -217.5537 -143.1579 -1.5649 0.1484 0.2623

JOB |

Energies

Energy Value Units
SCF Done: -1181.40937234 Eh
Zero-point correction 0.311905 Eh
Thermal correction to Energy 0.333427 Eh
Thermal correction to Enthalpy 0.334371 Eh
Thermal correction to Gibbs Free Energy 0.257817 Eh
Sum of electronic and zero-point Energies -1181.097467 Eh
Sum of electronic and thermal Energies -1181.075945 Eh
Sum of electronic and thermal Enthalpies -1181.075001 Eh
Sum of electronic and thermal Free Energies -1181.151555 Eh

Spin

S^2

S**2 before annihilation = 0.7757

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0303 0.0438 8.2696 8.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3012 -217.5534 -143.1579 -1.5648 0.1484 0.2624

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