GENERAL INFO

Title: ar2dmnome_rad_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93355
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H18NO
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: -750.505563601 Eh

Spin

S^2

S**2 before annihilation = 0.7792

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7203 2.2055 -0.0543 2.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2065 -61.3101 -98.9436 3.6218 -0.5446 -8.4855

JOB |

Energies

Energy Value Units
SCF Done: -750.505563601 Eh
Zero-point correction 0.303852 Eh
Thermal correction to Energy 0.320877 Eh
Thermal correction to Enthalpy 0.321822 Eh
Thermal correction to Gibbs Free Energy 0.257435 Eh
Sum of electronic and zero-point Energies -750.201712 Eh
Sum of electronic and thermal Energies -750.184686 Eh
Sum of electronic and thermal Enthalpies -750.183742 Eh
Sum of electronic and thermal Free Energies -750.248129 Eh

Spin

S^2

S**2 before annihilation = 0.7792

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7203 2.2054 -0.0543 2.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2065 -61.3101 -98.9436 3.6218 -0.5446 -8.4855

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