GENERAL INFO

Title: ar2dmn2mln_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93379
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C21H24N4
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: -1033.69875596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1818 4.2808 2.7525 7.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8593 -106.8440 -151.6667 -15.0586 -6.8382 -1.6206

JOB |

Energies

Energy Value Units
SCF Done: -1033.69875596 Eh
Zero-point correction 0.411348 Eh
Thermal correction to Energy 0.436654 Eh
Thermal correction to Enthalpy 0.437598 Eh
Thermal correction to Gibbs Free Energy 0.354852 Eh
Sum of electronic and zero-point Energies -1033.287408 Eh
Sum of electronic and thermal Energies -1033.262102 Eh
Sum of electronic and thermal Enthalpies -1033.261158 Eh
Sum of electronic and thermal Free Energies -1033.343904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1818 4.2808 2.7526 7.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8593 -106.8440 -151.6667 -15.0586 -6.8382 -1.6206

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