GENERAL INFO

Title: 000132578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -1335.57575599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0699 0.0276 -3.1876 6.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1709 -128.6800 -143.2836 -25.1653 19.2127 -3.7733

JOB |

Energies

Energy Value Units
SCF Done: -1335.57581054 Eh
Zero-point correction 0.384013 Eh
Thermal correction to Energy 0.409822 Eh
Thermal correction to Enthalpy 0.410766 Eh
Thermal correction to Gibbs Free Energy 0.329525 Eh
Sum of electronic and zero-point Energies -1335.191797 Eh
Sum of electronic and thermal Energies -1335.165989 Eh
Sum of electronic and thermal Enthalpies -1335.165045 Eh
Sum of electronic and thermal Free Energies -1335.246285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0689 0.1470 -3.1857 6.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1564 -129.1312 -142.6116 -23.9693 -20.3320 4.5966

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