GENERAL INFO

Title: 000126517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65385
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: -609.993136796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5538 0.9382 0.4722 1.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9777 -63.5513 -62.3747 2.5367 -3.1043 4.4240

JOB |

Energies

Energy Value Units
SCF Done: -609.993106104 Eh
Zero-point correction 0.162562 Eh
Thermal correction to Energy 0.173801 Eh
Thermal correction to Enthalpy 0.174745 Eh
Thermal correction to Gibbs Free Energy 0.125753 Eh
Sum of electronic and zero-point Energies -609.830544 Eh
Sum of electronic and thermal Energies -609.819305 Eh
Sum of electronic and thermal Enthalpies -609.818361 Eh
Sum of electronic and thermal Free Energies -609.867353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5144 -1.0164 0.4362 1.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4079 -63.7937 -62.5253 3.3158 3.3643 -4.6662

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