GENERAL INFO

Title: flobn_meoh_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93225
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C29H28O2
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: -1272.47544169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8745 -0.1791 2.0941 2.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3765 -163.8067 -174.4338 5.3716 1.3945 5.9529

JOB |

Energies

Energy Value Units
SCF Done: -1272.47544169 Eh
Zero-point correction 0.492842 Eh
Thermal correction to Energy 0.521728 Eh
Thermal correction to Enthalpy 0.522672 Eh
Thermal correction to Gibbs Free Energy 0.429486 Eh
Sum of electronic and zero-point Energies -1271.982599 Eh
Sum of electronic and thermal Energies -1271.953714 Eh
Sum of electronic and thermal Enthalpies -1271.952770 Eh
Sum of electronic and thermal Free Energies -1272.045955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8745 -0.1791 2.0941 2.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3765 -163.8066 -174.4337 5.3716 1.3945 5.9529

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