GENERAL INFO

Title: 000177909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104878
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: -609.995817130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9781 -1.5719 1.0258 2.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0962 -62.3761 -64.4236 10.9231 -2.2812 6.5629

JOB |

Energies

Energy Value Units
SCF Done: -609.995810707 Eh
Zero-point correction 0.162136 Eh
Thermal correction to Energy 0.173411 Eh
Thermal correction to Enthalpy 0.174355 Eh
Thermal correction to Gibbs Free Energy 0.125095 Eh
Sum of electronic and zero-point Energies -609.833675 Eh
Sum of electronic and thermal Energies -609.822400 Eh
Sum of electronic and thermal Enthalpies -609.821456 Eh
Sum of electronic and thermal Free Energies -609.870715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9822 -1.5018 1.1223 2.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8049 -61.9824 -65.0226 11.1062 -2.7244 6.3044

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