GENERAL INFO

Title: 000130442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76684
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: -1335.58282427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4537 -1.6735 0.8089 6.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9127 -146.3408 -141.5659 12.6655 -2.9303 -20.4805

JOB |

Energies

Energy Value Units
SCF Done: -1335.58286031 Eh
Zero-point correction 0.383843 Eh
Thermal correction to Energy 0.410134 Eh
Thermal correction to Enthalpy 0.411078 Eh
Thermal correction to Gibbs Free Energy 0.327130 Eh
Sum of electronic and zero-point Energies -1335.199017 Eh
Sum of electronic and thermal Energies -1335.172726 Eh
Sum of electronic and thermal Enthalpies -1335.171782 Eh
Sum of electronic and thermal Free Energies -1335.255730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5346 -1.2789 -0.8763 6.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8236 -150.9674 -138.1968 -12.6905 -5.3541 19.4857

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