GENERAL INFO

Title: ar3no2_cat_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93271
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C20H15N2O4
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: -1181.21602753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0548 0.0182 11.3715 11.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0345 -169.6389 -98.4577 0.1700 0.4622 0.1963

JOB |

Energies

Energy Value Units
SCF Done: -1181.21602753 Eh
Zero-point correction 0.313301 Eh
Thermal correction to Energy 0.334920 Eh
Thermal correction to Enthalpy 0.335865 Eh
Thermal correction to Gibbs Free Energy 0.258574 Eh
Sum of electronic and zero-point Energies -1180.902726 Eh
Sum of electronic and thermal Energies -1180.881107 Eh
Sum of electronic and thermal Enthalpies -1180.880163 Eh
Sum of electronic and thermal Free Energies -1180.957454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0548 0.0182 11.3715 11.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0345 -169.6386 -98.4578 0.1702 0.4621 0.1963

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