GENERAL INFO

Title: 000193707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115839
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: -1296.32655403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6842 1.9663 1.1211 4.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0604 -131.4174 -152.1828 5.1816 11.3692 -1.7250

JOB |

Energies

Energy Value Units
SCF Done: -1296.32650136 Eh
Zero-point correction 0.354139 Eh
Thermal correction to Energy 0.379989 Eh
Thermal correction to Enthalpy 0.380933 Eh
Thermal correction to Gibbs Free Energy 0.296830 Eh
Sum of electronic and zero-point Energies -1295.972363 Eh
Sum of electronic and thermal Energies -1295.946512 Eh
Sum of electronic and thermal Enthalpies -1295.945568 Eh
Sum of electronic and thermal Free Energies -1296.029671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7024 -2.0762 -0.8251 4.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6804 -132.0154 -150.4978 -6.0840 -11.9370 -2.0385

Report data Creative Commons License
This HTML file Creative Commons License