GENERAL INFO

Title: ar3m2obn_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93278
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C36H40N2O3
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: -1731.15396608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5053 0.1213 0.5443 0.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0645 -226.3500 -229.9341 3.2753 4.1541 7.9330

JOB |

Energies

Energy Value Units
SCF Done: -1731.15396608 Eh
Zero-point correction 0.692485 Eh
Thermal correction to Energy 0.729204 Eh
Thermal correction to Enthalpy 0.730148 Eh
Thermal correction to Gibbs Free Energy 0.617386 Eh
Sum of electronic and zero-point Energies -1730.461481 Eh
Sum of electronic and thermal Energies -1730.424762 Eh
Sum of electronic and thermal Enthalpies -1730.423818 Eh
Sum of electronic and thermal Free Energies -1730.536580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5053 0.1213 0.5443 0.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0643 -226.3499 -229.9339 3.2753 4.1541 7.9330

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