GENERAL INFO

Title: ar3no2obn_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93262
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C28H24N2O5
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: -1566.94007134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7363 2.6610 -4.7305 5.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2900 -214.9184 -199.0125 39.3225 6.2503 10.7381

JOB |

Energies

Energy Value Units
SCF Done: -1566.94007134 Eh
Zero-point correction 0.465975 Eh
Thermal correction to Energy 0.496599 Eh
Thermal correction to Enthalpy 0.497543 Eh
Thermal correction to Gibbs Free Energy 0.398878 Eh
Sum of electronic and zero-point Energies -1566.474097 Eh
Sum of electronic and thermal Energies -1566.443473 Eh
Sum of electronic and thermal Enthalpies -1566.442528 Eh
Sum of electronic and thermal Free Energies -1566.541193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7363 2.6610 -4.7305 5.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2898 -214.9186 -199.0126 39.3224 6.2505 10.7382

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