GENERAL INFO

Title: 000000071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -608.846489618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3278 -2.8855 0.0725 2.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0578 -78.9335 -60.6835 -2.4075 0.0373 0.3000

JOB |

Energies

Energy Value Units
SCF Done: -608.846490963 Eh
Zero-point correction 0.137966 Eh
Thermal correction to Energy 0.150029 Eh
Thermal correction to Enthalpy 0.150973 Eh
Thermal correction to Gibbs Free Energy 0.095754 Eh
Sum of electronic and zero-point Energies -608.708525 Eh
Sum of electronic and thermal Energies -608.696462 Eh
Sum of electronic and thermal Enthalpies -608.695518 Eh
Sum of electronic and thermal Free Energies -608.750737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3004 -2.8892 0.0287 2.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9914 -79.0686 -60.6778 -2.0055 -0.0119 -0.0148

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