GENERAL INFO

Title: obn_an_m2b_MeProp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93209
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 MethylPropanoate
Eps= 6.077700
Eps(inf)= 1.897506

JOB |

Energies

Energy Value Units
SCF Done: -617.071674752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4252 8.7045 2.5890 9.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6544 -112.5752 -88.8533 -0.0800 4.8668 -5.7544

JOB |

Energies

Energy Value Units
SCF Done: -617.071674752 Eh
Zero-point correction 0.254738 Eh
Thermal correction to Energy 0.271099 Eh
Thermal correction to Enthalpy 0.272043 Eh
Thermal correction to Gibbs Free Energy 0.208963 Eh
Sum of electronic and zero-point Energies -616.816937 Eh
Sum of electronic and thermal Energies -616.800576 Eh
Sum of electronic and thermal Enthalpies -616.799632 Eh
Sum of electronic and thermal Free Energies -616.862712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4252 8.7045 2.5890 9.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6544 -112.5752 -88.8533 -0.0800 4.8668 -5.7544

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