GENERAL INFO

Title: obn_an_m2c_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93206
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 MethylButanoate
Eps= 5.560700
Eps(inf)= 1.925989

JOB |

Energies

Energy Value Units
SCF Done: -617.068552861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1808 12.0010 2.7284 12.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2724 -128.0950 -90.2964 -12.7089 0.8618 -5.2377

JOB |

Energies

Energy Value Units
SCF Done: -617.068552861 Eh
Zero-point correction 0.254310 Eh
Thermal correction to Energy 0.270760 Eh
Thermal correction to Enthalpy 0.271704 Eh
Thermal correction to Gibbs Free Energy 0.207418 Eh
Sum of electronic and zero-point Energies -616.814243 Eh
Sum of electronic and thermal Energies -616.797793 Eh
Sum of electronic and thermal Enthalpies -616.796849 Eh
Sum of electronic and thermal Free Energies -616.861135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1808 12.0010 2.7284 12.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2724 -128.0950 -90.2964 -12.7089 0.8618 -5.2377

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