GENERAL INFO

Title: 000155760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 8
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: -1186.26381340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0537 1.8512 3.0521 3.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7358 -121.6425 -137.4017 -10.9207 -1.7987 -3.0709

JOB |

Energies

Energy Value Units
SCF Done: -1186.26375708 Eh
Zero-point correction 0.378553 Eh
Thermal correction to Energy 0.404961 Eh
Thermal correction to Enthalpy 0.405905 Eh
Thermal correction to Gibbs Free Energy 0.318934 Eh
Sum of electronic and zero-point Energies -1185.885204 Eh
Sum of electronic and thermal Energies -1185.858796 Eh
Sum of electronic and thermal Enthalpies -1185.857852 Eh
Sum of electronic and thermal Free Energies -1185.944823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2431 -1.7767 -3.0864 3.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2802 -119.0695 -137.7286 8.9901 1.9914 -2.8610

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