GENERAL INFO

Title: 000172937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 6
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: -648.298729816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3879 0.9015 0.7339 1.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4056 -69.7917 -66.1588 -8.0688 1.5028 1.9532

JOB |

Energies

Energy Value Units
SCF Done: -648.298732619 Eh
Zero-point correction 0.183947 Eh
Thermal correction to Energy 0.196294 Eh
Thermal correction to Enthalpy 0.197238 Eh
Thermal correction to Gibbs Free Energy 0.146088 Eh
Sum of electronic and zero-point Energies -648.114785 Eh
Sum of electronic and thermal Energies -648.102439 Eh
Sum of electronic and thermal Enthalpies -648.101495 Eh
Sum of electronic and thermal Free Energies -648.152644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2595 0.0998 -1.1934 1.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5757 -70.1927 -65.8277 6.2876 4.8706 -2.1385

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