GENERAL INFO

Title: ar3m2_rad_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93274
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C28H31N2O2
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 2

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: -1345.62085794 Eh

Spin

S^2

S**2 before annihilation = 0.7765

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2232 -0.0596 -0.2787 0.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6075 -189.2049 -172.9818 0.5149 -0.4484 -3.0742

JOB |

Energies

Energy Value Units
SCF Done: -1345.62085794 Eh
Zero-point correction 0.538434 Eh
Thermal correction to Energy 0.566099 Eh
Thermal correction to Enthalpy 0.567043 Eh
Thermal correction to Gibbs Free Energy 0.476695 Eh
Sum of electronic and zero-point Energies -1345.082424 Eh
Sum of electronic and thermal Energies -1345.054759 Eh
Sum of electronic and thermal Enthalpies -1345.053815 Eh
Sum of electronic and thermal Free Energies -1345.144163 Eh

Spin

S^2

S**2 before annihilation = 0.7765

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2232 -0.0596 -0.2787 0.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.6075 -189.2047 -172.9816 0.5149 -0.4483 -3.0742

Report data Creative Commons License
This HTML file Creative Commons License