GENERAL INFO

Title: obn_an_m2b_MeButa
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93210
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: -617.070282199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4046 8.6752 2.5513 9.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7637 -112.8064 -88.8287 -0.0768 4.8477 -5.6786

JOB |

Energies

Energy Value Units
SCF Done: -617.070282199 Eh
Zero-point correction 0.254747 Eh
Thermal correction to Energy 0.271103 Eh
Thermal correction to Enthalpy 0.272047 Eh
Thermal correction to Gibbs Free Energy 0.208959 Eh
Sum of electronic and zero-point Energies -616.815536 Eh
Sum of electronic and thermal Energies -616.799180 Eh
Sum of electronic and thermal Enthalpies -616.798235 Eh
Sum of electronic and thermal Free Energies -616.861323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4046 8.6752 2.5514 9.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7637 -112.8064 -88.8287 -0.0768 4.8477 -5.6786

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