GENERAL INFO

Title: 000108407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 5
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: -727.682983623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1871 -1.2584 -1.2805 1.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5810 -73.4768 -82.6018 3.9647 -0.0782 -5.7119

JOB |

Energies

Energy Value Units
SCF Done: -727.682977773 Eh
Zero-point correction 0.242440 Eh
Thermal correction to Energy 0.259091 Eh
Thermal correction to Enthalpy 0.260035 Eh
Thermal correction to Gibbs Free Energy 0.197868 Eh
Sum of electronic and zero-point Energies -727.440538 Eh
Sum of electronic and thermal Energies -727.423887 Eh
Sum of electronic and thermal Enthalpies -727.422943 Eh
Sum of electronic and thermal Free Energies -727.485109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1328 -1.2243 -1.3196 1.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2500 -73.5483 -82.9472 3.9898 -0.2149 -5.4725

Report data Creative Commons License
This HTML file Creative Commons License