GENERAL INFO

Title: 000083686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 11
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: -1296.35333827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8798 2.3502 1.7299 3.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9046 -125.4904 -140.0616 -6.5151 5.0034 2.4300

JOB |

Energies

Energy Value Units
SCF Done: -1296.35333238 Eh
Zero-point correction 0.355283 Eh
Thermal correction to Energy 0.380498 Eh
Thermal correction to Enthalpy 0.381442 Eh
Thermal correction to Gibbs Free Energy 0.299931 Eh
Sum of electronic and zero-point Energies -1295.998049 Eh
Sum of electronic and thermal Energies -1295.972834 Eh
Sum of electronic and thermal Enthalpies -1295.971890 Eh
Sum of electronic and thermal Free Energies -1296.053401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7041 1.8205 -2.4150 3.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9494 -127.7855 -138.0298 4.8403 4.3139 -5.7315

Report data Creative Commons License
This HTML file Creative Commons License