GENERAL INFO

Title: 000122045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -647.112114729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1067 -0.1058 -0.0046 2.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9740 -67.2775 -66.5710 -7.1722 5.6095 -3.1250

JOB |

Energies

Energy Value Units
SCF Done: -647.112065291 Eh
Zero-point correction 0.161635 Eh
Thermal correction to Energy 0.173519 Eh
Thermal correction to Enthalpy 0.174463 Eh
Thermal correction to Gibbs Free Energy 0.122708 Eh
Sum of electronic and zero-point Energies -646.950431 Eh
Sum of electronic and thermal Energies -646.938546 Eh
Sum of electronic and thermal Enthalpies -646.937602 Eh
Sum of electronic and thermal Free Energies -646.989357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1028 0.1521 0.0725 2.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3888 -66.5131 -69.3890 -6.6675 -5.6066 1.7388

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