GENERAL INFO

Title: 000196694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117628
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: -1335.59533950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0072 4.0056 -0.1391 4.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2672 -137.0672 -145.2745 -0.0057 -21.6040 -5.1108

JOB |

Energies

Energy Value Units
SCF Done: -1335.59533607 Eh
Zero-point correction 0.385940 Eh
Thermal correction to Energy 0.411097 Eh
Thermal correction to Enthalpy 0.412042 Eh
Thermal correction to Gibbs Free Energy 0.331256 Eh
Sum of electronic and zero-point Energies -1335.209396 Eh
Sum of electronic and thermal Energies -1335.184239 Eh
Sum of electronic and thermal Enthalpies -1335.183295 Eh
Sum of electronic and thermal Free Energies -1335.264080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2274 1.5003 3.6506 4.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3003 -144.2723 -141.0122 21.1883 -7.0958 6.5088

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