GENERAL INFO

Title: 000184638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 5
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: -610.020633086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6458 1.8311 -3.2884 7.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6383 -71.9712 -60.1715 -3.0112 -0.8439 0.2425

JOB |

Energies

Energy Value Units
SCF Done: -610.020627311 Eh
Zero-point correction 0.162735 Eh
Thermal correction to Energy 0.173934 Eh
Thermal correction to Enthalpy 0.174878 Eh
Thermal correction to Gibbs Free Energy 0.126043 Eh
Sum of electronic and zero-point Energies -609.857892 Eh
Sum of electronic and thermal Energies -609.846693 Eh
Sum of electronic and thermal Enthalpies -609.845749 Eh
Sum of electronic and thermal Free Energies -609.894584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6353 -1.9121 3.2628 7.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9904 -72.2523 -60.1058 3.2773 0.8668 0.6913

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