GENERAL INFO

Title: obn_an_m2b_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93208
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H17O3
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: -617.063442582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3677 8.4794 2.4972 8.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6318 -113.5619 -88.8248 -0.3472 4.9626 -6.1223

JOB |

Energies

Energy Value Units
SCF Done: -617.063442582 Eh
Zero-point correction 0.254634 Eh
Thermal correction to Energy 0.271036 Eh
Thermal correction to Enthalpy 0.271981 Eh
Thermal correction to Gibbs Free Energy 0.208374 Eh
Sum of electronic and zero-point Energies -616.808809 Eh
Sum of electronic and thermal Energies -616.792406 Eh
Sum of electronic and thermal Enthalpies -616.791462 Eh
Sum of electronic and thermal Free Energies -616.855069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3677 8.4794 2.4972 8.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6318 -113.5619 -88.8248 -0.3472 4.9626 -6.1223

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