GENERAL INFO

Title: ar3no2obn_meoh_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93263
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C29H28N2O6
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: -1682.68139993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1511 2.4605 -4.2861 5.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.4068 -231.8234 -205.8628 39.3557 11.2101 10.5716

JOB |

Energies

Energy Value Units
SCF Done: -1682.68139993 Eh
Zero-point correction 0.520449 Eh
Thermal correction to Energy 0.555338 Eh
Thermal correction to Enthalpy 0.556282 Eh
Thermal correction to Gibbs Free Energy 0.448367 Eh
Sum of electronic and zero-point Energies -1682.160951 Eh
Sum of electronic and thermal Energies -1682.126062 Eh
Sum of electronic and thermal Enthalpies -1682.125117 Eh
Sum of electronic and thermal Free Energies -1682.233033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1511 2.4605 -4.2861 5.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.4068 -231.8235 -205.8629 39.3557 11.2102 10.5717

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