GENERAL INFO

Title: 000114839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94008
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: -609.966460591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3443 -6.0820 5.0641 8.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5891 -66.3211 -61.8841 5.3741 0.7409 1.9243

JOB |

Energies

Energy Value Units
SCF Done: -609.966448712 Eh
Zero-point correction 0.158985 Eh
Thermal correction to Energy 0.171842 Eh
Thermal correction to Enthalpy 0.172786 Eh
Thermal correction to Gibbs Free Energy 0.118201 Eh
Sum of electronic and zero-point Energies -609.807464 Eh
Sum of electronic and thermal Energies -609.794607 Eh
Sum of electronic and thermal Enthalpies -609.793663 Eh
Sum of electronic and thermal Free Energies -609.848248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3830 5.3245 -5.8332 8.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8442 -66.1336 -62.0901 -4.0600 -0.2627 2.7861

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