GENERAL INFO

Title: obn_an_m1_PMMA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93212
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H13O2
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: -501.309731375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0321 10.6447 4.7278 11.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6754 -103.5251 -77.4735 -0.8748 4.1635 -10.3723

JOB |

Energies

Energy Value Units
SCF Done: -501.309731375 Eh
Zero-point correction 0.198968 Eh
Thermal correction to Energy 0.211454 Eh
Thermal correction to Enthalpy 0.212398 Eh
Thermal correction to Gibbs Free Energy 0.158828 Eh
Sum of electronic and zero-point Energies -501.110763 Eh
Sum of electronic and thermal Energies -501.098278 Eh
Sum of electronic and thermal Enthalpies -501.097333 Eh
Sum of electronic and thermal Free Energies -501.150904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0321 10.6447 4.7279 11.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6754 -103.5251 -77.4735 -0.8748 4.1635 -10.3723

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