GENERAL INFO

Title: 000152120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98983
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: -1296.35696428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4764 -0.1943 0.6935 4.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0610 -150.3861 -135.8086 -20.6431 2.7544 -0.5546

JOB |

Energies

Energy Value Units
SCF Done: -1296.35696308 Eh
Zero-point correction 0.355827 Eh
Thermal correction to Energy 0.380157 Eh
Thermal correction to Enthalpy 0.381101 Eh
Thermal correction to Gibbs Free Energy 0.303494 Eh
Sum of electronic and zero-point Energies -1296.001137 Eh
Sum of electronic and thermal Energies -1295.976806 Eh
Sum of electronic and thermal Enthalpies -1295.975862 Eh
Sum of electronic and thermal Free Energies -1296.053469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4563 0.6832 0.4788 4.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6269 -141.7863 -136.1149 -18.4808 -0.2656 -2.8795

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