GENERAL INFO

Title: 000190168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1224.34541870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3895 5.5929 -1.2190 5.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4495 -148.7899 -136.9956 14.9594 -0.4222 -9.8590

JOB |

Energies

Energy Value Units
SCF Done: -1224.34542470 Eh
Zero-point correction 0.383529 Eh
Thermal correction to Energy 0.410323 Eh
Thermal correction to Enthalpy 0.411268 Eh
Thermal correction to Gibbs Free Energy 0.324276 Eh
Sum of electronic and zero-point Energies -1223.961896 Eh
Sum of electronic and thermal Energies -1223.935101 Eh
Sum of electronic and thermal Enthalpies -1223.934157 Eh
Sum of electronic and thermal Free Energies -1224.021148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 4.1344 -4.1949 5.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6421 -133.4136 -159.4190 -8.0436 5.6402 4.7947

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