GENERAL INFO

Title: obn_an_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93197
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: -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: -385.551865436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4002 11.8113 -0.9936 12.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7274 -95.0756 -59.0163 -11.2934 1.3310 2.6305

JOB |

Energies

Energy Value Units
SCF Done: -385.551865436 Eh
Zero-point correction 0.145666 Eh
Thermal correction to Energy 0.154038 Eh
Thermal correction to Enthalpy 0.154982 Eh
Thermal correction to Gibbs Free Energy 0.111944 Eh
Sum of electronic and zero-point Energies -385.406199 Eh
Sum of electronic and thermal Energies -385.397827 Eh
Sum of electronic and thermal Enthalpies -385.396883 Eh
Sum of electronic and thermal Free Energies -385.439921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4002 11.8113 -0.9936 12.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7274 -95.0756 -59.0163 -11.2934 1.3310 2.6305

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