GENERAL INFO

Title: 000242516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O5
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: -610.021386218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0820 0.2438 0.1192 0.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6368 -75.6482 -69.4755 -3.9675 3.1495 -13.2175

JOB |

Energies

Energy Value Units
SCF Done: -610.021382039 Eh
Zero-point correction 0.163616 Eh
Thermal correction to Energy 0.174356 Eh
Thermal correction to Enthalpy 0.175300 Eh
Thermal correction to Gibbs Free Energy 0.127825 Eh
Sum of electronic and zero-point Energies -609.857766 Eh
Sum of electronic and thermal Energies -609.847026 Eh
Sum of electronic and thermal Enthalpies -609.846082 Eh
Sum of electronic and thermal Free Energies -609.893557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0971 0.2627 -0.0437 0.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5652 -77.2605 -58.9567 12.8493 4.6681 1.9579

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