GENERAL INFO

Title: flobn_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93224
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C28H24O
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 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: -1156.73349763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2772 -0.2179 1.0260 1.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7260 -153.8144 -153.5138 -0.0276 2.6154 -4.4042

JOB |

Energies

Energy Value Units
SCF Done: -1156.73349763 Eh
Zero-point correction 0.438204 Eh
Thermal correction to Energy 0.462913 Eh
Thermal correction to Enthalpy 0.463857 Eh
Thermal correction to Gibbs Free Energy 0.378842 Eh
Sum of electronic and zero-point Energies -1156.295294 Eh
Sum of electronic and thermal Energies -1156.270585 Eh
Sum of electronic and thermal Enthalpies -1156.269641 Eh
Sum of electronic and thermal Free Energies -1156.354656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2772 -0.2179 1.0260 1.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7260 -153.8144 -153.5139 -0.0276 2.6154 -4.4042

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