GENERAL INFO

Title: 000158940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 9
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: -1299.50205055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2461 -4.7472 -0.5331 5.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7619 -153.5912 -146.5891 -7.7483 3.1788 -17.9007

JOB |

Energies

Energy Value Units
SCF Done: -1299.50212980 Eh
Zero-point correction 0.395021 Eh
Thermal correction to Energy 0.419498 Eh
Thermal correction to Enthalpy 0.420442 Eh
Thermal correction to Gibbs Free Energy 0.342241 Eh
Sum of electronic and zero-point Energies -1299.107109 Eh
Sum of electronic and thermal Energies -1299.082632 Eh
Sum of electronic and thermal Enthalpies -1299.081688 Eh
Sum of electronic and thermal Free Energies -1299.159889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5734 -4.4401 -1.2366 5.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4447 -147.6664 -151.5455 -8.0191 1.1400 -18.1807

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