GENERAL INFO

Title: obn_an_m2_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93200
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: -617.063491345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5663 10.4528 5.0603 11.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7100 -120.1447 -89.3539 4.2074 2.2661 -11.3871

JOB |

Energies

Energy Value Units
SCF Done: -617.063491345 Eh
Zero-point correction 0.254546 Eh
Thermal correction to Energy 0.270936 Eh
Thermal correction to Enthalpy 0.271880 Eh
Thermal correction to Gibbs Free Energy 0.208640 Eh
Sum of electronic and zero-point Energies -616.808945 Eh
Sum of electronic and thermal Energies -616.792555 Eh
Sum of electronic and thermal Enthalpies -616.791611 Eh
Sum of electronic and thermal Free Energies -616.854852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5663 10.4528 5.0603 11.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7100 -120.1448 -89.3539 4.2074 2.2661 -11.3871

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