GENERAL INFO

Title: 000079029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51718
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: -609.983880518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4181 -3.7469 -2.9562 4.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3848 -64.3991 -66.6522 6.3968 -6.2758 2.3447

JOB |

Energies

Energy Value Units
SCF Done: -609.983944691 Eh
Zero-point correction 0.164596 Eh
Thermal correction to Energy 0.174843 Eh
Thermal correction to Enthalpy 0.175787 Eh
Thermal correction to Gibbs Free Energy 0.129692 Eh
Sum of electronic and zero-point Energies -609.819349 Eh
Sum of electronic and thermal Energies -609.809102 Eh
Sum of electronic and thermal Enthalpies -609.808158 Eh
Sum of electronic and thermal Free Energies -609.854253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9682 3.1318 3.0448 4.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3512 -69.4631 -66.6125 -3.6368 4.3884 4.8080

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