GENERAL INFO

Title: 000128037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66310
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: -1296.32423697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8335 6.0049 -2.0737 7.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5035 -146.3595 -133.9483 1.7550 -15.2843 9.9737

JOB |

Energies

Energy Value Units
SCF Done: -1296.32415732 Eh
Zero-point correction 0.353484 Eh
Thermal correction to Energy 0.379371 Eh
Thermal correction to Enthalpy 0.380315 Eh
Thermal correction to Gibbs Free Energy 0.295435 Eh
Sum of electronic and zero-point Energies -1295.970673 Eh
Sum of electronic and thermal Energies -1295.944786 Eh
Sum of electronic and thermal Enthalpies -1295.943842 Eh
Sum of electronic and thermal Free Energies -1296.028722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9396 -4.6069 -3.0719 7.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2630 -142.3961 -136.8691 -2.9395 15.8116 -9.6688

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