GENERAL INFO

Title: 000005988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3940
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: -1296.34100609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0792 2.0056 -0.6152 2.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1988 -145.6945 -141.5898 -3.5457 -19.9739 -5.0898

JOB |

Energies

Energy Value Units
SCF Done: -1296.34097874 Eh
Zero-point correction 0.357214 Eh
Thermal correction to Energy 0.381327 Eh
Thermal correction to Enthalpy 0.382271 Eh
Thermal correction to Gibbs Free Energy 0.304279 Eh
Sum of electronic and zero-point Energies -1295.983765 Eh
Sum of electronic and thermal Energies -1295.959652 Eh
Sum of electronic and thermal Enthalpies -1295.958708 Eh
Sum of electronic and thermal Free Energies -1296.036700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9024 2.1054 -0.5642 2.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6203 -140.9677 -145.7223 -5.8590 -20.1136 2.8160

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