GENERAL INFO

Title: 000095467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -611.203609420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2940 0.3657 1.1074 1.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2986 -66.1597 -62.0541 11.2871 9.7477 -0.0897

JOB |

Energies

Energy Value Units
SCF Done: -611.203614624 Eh
Zero-point correction 0.182393 Eh
Thermal correction to Energy 0.196068 Eh
Thermal correction to Enthalpy 0.197013 Eh
Thermal correction to Gibbs Free Energy 0.140308 Eh
Sum of electronic and zero-point Energies -611.021221 Eh
Sum of electronic and thermal Energies -611.007546 Eh
Sum of electronic and thermal Enthalpies -611.006602 Eh
Sum of electronic and thermal Free Energies -611.063307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2539 -0.4156 1.0995 1.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9173 -67.0389 -62.5600 12.5164 -9.9335 0.5304

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