GENERAL INFO

Title: 000188209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -811.984767863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2989 2.0737 -2.0128 3.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1775 -103.6876 -106.4266 3.2805 3.0689 2.1368

JOB |

Energies

Energy Value Units
SCF Done: -811.984742056 Eh
Zero-point correction 0.394319 Eh
Thermal correction to Energy 0.417385 Eh
Thermal correction to Enthalpy 0.418329 Eh
Thermal correction to Gibbs Free Energy 0.340826 Eh
Sum of electronic and zero-point Energies -811.590423 Eh
Sum of electronic and thermal Energies -811.567357 Eh
Sum of electronic and thermal Enthalpies -811.566413 Eh
Sum of electronic and thermal Free Energies -811.643916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8894 -1.5791 -1.6709 3.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5684 -104.0616 -105.2861 2.3037 -5.0168 -2.0643

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