GENERAL INFO

Title: ar3m2cnoac_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93289
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C32H35N3O4
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 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: -1705.67440492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9019 3.3787 3.9947 5.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9096 -236.9670 -229.6760 -3.2129 0.7782 -6.4205

JOB |

Energies

Energy Value Units
SCF Done: -1705.67440492 Eh
Zero-point correction 0.620922 Eh
Thermal correction to Energy 0.656404 Eh
Thermal correction to Enthalpy 0.657348 Eh
Thermal correction to Gibbs Free Energy 0.550009 Eh
Sum of electronic and zero-point Energies -1705.053483 Eh
Sum of electronic and thermal Energies -1705.018001 Eh
Sum of electronic and thermal Enthalpies -1705.017057 Eh
Sum of electronic and thermal Free Energies -1705.124396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9019 3.3787 3.9947 5.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9096 -236.9670 -229.6759 -3.2129 0.7782 -6.4205

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