GENERAL INFO

Title: 000092797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109332
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: -1296.33422923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5256 -0.4757 -0.5354 7.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9019 -139.6754 -150.9489 -12.8712 8.2964 -3.0452

JOB |

Energies

Energy Value Units
SCF Done: -1296.33423995 Eh
Zero-point correction 0.355097 Eh
Thermal correction to Energy 0.380240 Eh
Thermal correction to Enthalpy 0.381184 Eh
Thermal correction to Gibbs Free Energy 0.299926 Eh
Sum of electronic and zero-point Energies -1295.979143 Eh
Sum of electronic and thermal Energies -1295.954000 Eh
Sum of electronic and thermal Enthalpies -1295.953056 Eh
Sum of electronic and thermal Free Energies -1296.034314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1625 2.4166 0.0853 7.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8078 -132.1523 -150.1096 13.9917 -8.6953 -5.9831

Report data Creative Commons License
This HTML file Creative Commons License