GENERAL INFO

Title: ar2dmn2_cat_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93382
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C17H21N2
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: -769.820566083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1249 0.0088 -1.5464 1.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3807 21.3746 -88.1266 1.1030 0.0192 0.0504

JOB |

Energies

Energy Value Units
SCF Done: -769.820566083 Eh
Zero-point correction 0.348370 Eh
Thermal correction to Energy 0.366920 Eh
Thermal correction to Enthalpy 0.367864 Eh
Thermal correction to Gibbs Free Energy 0.300938 Eh
Sum of electronic and zero-point Energies -769.472196 Eh
Sum of electronic and thermal Energies -769.453646 Eh
Sum of electronic and thermal Enthalpies -769.452702 Eh
Sum of electronic and thermal Free Energies -769.519629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1249 0.0088 -1.5464 1.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3807 21.3748 -88.1266 1.1030 0.0192 0.0504

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