GENERAL INFO

Title: 000155882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95787
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: -1299.47394962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2630 0.8549 -2.9489 6.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9457 -161.6670 -140.0329 9.6967 2.0243 7.6698

JOB |

Energies

Energy Value Units
SCF Done: -1299.47393342 Eh
Zero-point correction 0.392326 Eh
Thermal correction to Energy 0.417946 Eh
Thermal correction to Enthalpy 0.418890 Eh
Thermal correction to Gibbs Free Energy 0.335415 Eh
Sum of electronic and zero-point Energies -1299.081607 Eh
Sum of electronic and thermal Energies -1299.055987 Eh
Sum of electronic and thermal Enthalpies -1299.055043 Eh
Sum of electronic and thermal Free Energies -1299.138518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4943 -0.1626 -2.6302 6.0935

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6905 -154.8559 -146.4070 10.8342 -0.0951 11.7678

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