GENERAL INFO

Title: 000193417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 10
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: -1181.93594740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0328 2.2087 -0.0295 2.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8754 -127.0980 -143.2820 -2.4224 7.7097 -5.5054

JOB |

Energies

Energy Value Units
SCF Done: -1181.93587772 Eh
Zero-point correction 0.322747 Eh
Thermal correction to Energy 0.345736 Eh
Thermal correction to Enthalpy 0.346681 Eh
Thermal correction to Gibbs Free Energy 0.269414 Eh
Sum of electronic and zero-point Energies -1181.613130 Eh
Sum of electronic and thermal Energies -1181.590141 Eh
Sum of electronic and thermal Enthalpies -1181.589197 Eh
Sum of electronic and thermal Free Energies -1181.666463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3825 1.9764 -0.9111 2.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4984 -124.2042 -145.5608 5.2677 4.1370 -2.7924

Report data Creative Commons License
This HTML file Creative Commons License