GENERAL INFO

Title: 000069454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41741
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: -1186.36751180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8665 -0.1755 1.1817 1.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6461 -113.9122 -133.8671 -7.9843 12.2018 -9.4853

JOB |

Energies

Energy Value Units
SCF Done: -1186.36743220 Eh
Zero-point correction 0.377906 Eh
Thermal correction to Energy 0.405994 Eh
Thermal correction to Enthalpy 0.406938 Eh
Thermal correction to Gibbs Free Energy 0.312664 Eh
Sum of electronic and zero-point Energies -1185.989526 Eh
Sum of electronic and thermal Energies -1185.961438 Eh
Sum of electronic and thermal Enthalpies -1185.960494 Eh
Sum of electronic and thermal Free Energies -1186.054768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1625 -1.2665 0.7389 1.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5761 -136.0476 -134.9057 -12.3480 1.2897 7.1356

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