GENERAL INFO

Title: ar3no2cnoac_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93268
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C24H19N3O6
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: -1541.45811428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0925 1.2944 1.9506 11.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2659 -243.6467 -189.6677 7.5298 0.4527 -5.1460

JOB |

Energies

Energy Value Units
SCF Done: -1541.45811428 Eh
Zero-point correction 0.394305 Eh
Thermal correction to Energy 0.423780 Eh
Thermal correction to Enthalpy 0.424724 Eh
Thermal correction to Gibbs Free Energy 0.330015 Eh
Sum of electronic and zero-point Energies -1541.063809 Eh
Sum of electronic and thermal Energies -1541.034334 Eh
Sum of electronic and thermal Enthalpies -1541.033390 Eh
Sum of electronic and thermal Free Energies -1541.128099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0925 1.2944 1.9506 11.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2658 -243.6468 -189.6677 7.5298 0.4526 -5.1462

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