GENERAL INFO

Title: obn_rad_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93193
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C8H9O
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: -385.437685028 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0119 2.6659 1.9211 3.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5241 -52.3592 -56.6248 -0.0993 -0.1960 -6.5131

JOB |

Energies

Energy Value Units
SCF Done: -385.437685028 Eh
Zero-point correction 0.148186 Eh
Thermal correction to Energy 0.156745 Eh
Thermal correction to Enthalpy 0.157689 Eh
Thermal correction to Gibbs Free Energy 0.113032 Eh
Sum of electronic and zero-point Energies -385.289499 Eh
Sum of electronic and thermal Energies -385.280940 Eh
Sum of electronic and thermal Enthalpies -385.279996 Eh
Sum of electronic and thermal Free Energies -385.324653 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0119 2.6659 1.9211 3.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5241 -52.3592 -56.6248 -0.0993 -0.1960 -6.5131

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