GENERAL INFO

Title: cnoac_an_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93255
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: -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: -360.125814287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5894 2.2238 0.2575 7.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4532 -47.2301 -42.2269 -3.1373 -0.8680 -0.1809

JOB |

Energies

Energy Value Units
SCF Done: -360.125814287 Eh
Zero-point correction 0.076094 Eh
Thermal correction to Energy 0.083258 Eh
Thermal correction to Enthalpy 0.084202 Eh
Thermal correction to Gibbs Free Energy 0.044553 Eh
Sum of electronic and zero-point Energies -360.049720 Eh
Sum of electronic and thermal Energies -360.042556 Eh
Sum of electronic and thermal Enthalpies -360.041612 Eh
Sum of electronic and thermal Free Energies -360.081261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5894 2.2238 0.2575 7.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4532 -47.2301 -42.2269 -3.1373 -0.8680 -0.1809

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