GENERAL INFO

Title: obn_an_m2c_MeProp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93205
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: -617.069971404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2078 12.0496 2.7540 12.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2256 -127.8918 -90.2898 -12.7730 0.8362 -5.3099

JOB |

Energies

Energy Value Units
SCF Done: -617.069971404 Eh
Zero-point correction 0.254303 Eh
Thermal correction to Energy 0.270755 Eh
Thermal correction to Enthalpy 0.271699 Eh
Thermal correction to Gibbs Free Energy 0.207432 Eh
Sum of electronic and zero-point Energies -616.815668 Eh
Sum of electronic and thermal Energies -616.799216 Eh
Sum of electronic and thermal Enthalpies -616.798272 Eh
Sum of electronic and thermal Free Energies -616.862540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2078 12.0496 2.7540 12.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2255 -127.8918 -90.2898 -12.7730 0.8362 -5.3099

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