GENERAL INFO

Title: cnoac_rad_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93251
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4H4NO2
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: -359.983290569 Eh

Spin

S^2

S**2 before annihilation = 0.7671

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3623 3.1067 0.2457 5.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5639 -40.9111 -38.2407 -4.0543 -0.2546 -0.2004

JOB |

Energies

Energy Value Units
SCF Done: -359.983290569 Eh
Zero-point correction 0.076002 Eh
Thermal correction to Energy 0.083362 Eh
Thermal correction to Enthalpy 0.084306 Eh
Thermal correction to Gibbs Free Energy 0.043502 Eh
Sum of electronic and zero-point Energies -359.907289 Eh
Sum of electronic and thermal Energies -359.899929 Eh
Sum of electronic and thermal Enthalpies -359.898984 Eh
Sum of electronic and thermal Free Energies -359.939788 Eh

Spin

S^2

S**2 before annihilation = 0.7671

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3623 3.1067 0.2457 5.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5639 -40.9111 -38.2407 -4.0543 -0.2546 -0.2004

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