GENERAL INFO

Title: 000111276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88566
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: -1335.58429884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0937 0.1080 1.0163 2.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4910 -170.7712 -139.2696 -9.8294 12.5021 -0.6762

JOB |

Energies

Energy Value Units
SCF Done: -1335.58434850 Eh
Zero-point correction 0.383540 Eh
Thermal correction to Energy 0.409692 Eh
Thermal correction to Enthalpy 0.410636 Eh
Thermal correction to Gibbs Free Energy 0.327188 Eh
Sum of electronic and zero-point Energies -1335.200809 Eh
Sum of electronic and thermal Energies -1335.174656 Eh
Sum of electronic and thermal Enthalpies -1335.173712 Eh
Sum of electronic and thermal Free Energies -1335.257161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0869 -0.1596 -1.0236 2.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4405 -169.7297 -139.6709 12.8216 -12.3114 -2.2363

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