GENERAL INFO

Title: 000006134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3852
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: -1296.34397097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2913 -3.0238 0.2390 4.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6946 -158.4242 -139.2346 -1.5349 9.6901 0.8879

JOB |

Energies

Energy Value Units
SCF Done: -1296.34392251 Eh
Zero-point correction 0.355974 Eh
Thermal correction to Energy 0.380567 Eh
Thermal correction to Enthalpy 0.381511 Eh
Thermal correction to Gibbs Free Energy 0.301915 Eh
Sum of electronic and zero-point Energies -1295.987949 Eh
Sum of electronic and thermal Energies -1295.963356 Eh
Sum of electronic and thermal Enthalpies -1295.962412 Eh
Sum of electronic and thermal Free Energies -1296.042008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4287 2.8649 0.2629 4.4758

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1325 -158.2700 -139.1106 -2.4804 -9.8123 -0.7756

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