GENERAL INFO

Title: 000161312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101727
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: -611.191219327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7467 2.3212 1.1084 3.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8614 -72.5700 -61.1183 3.7989 -2.6819 0.5938

JOB |

Energies

Energy Value Units
SCF Done: -611.191263433 Eh
Zero-point correction 0.183117 Eh
Thermal correction to Energy 0.195368 Eh
Thermal correction to Enthalpy 0.196312 Eh
Thermal correction to Gibbs Free Energy 0.145548 Eh
Sum of electronic and zero-point Energies -611.008146 Eh
Sum of electronic and thermal Energies -610.995895 Eh
Sum of electronic and thermal Enthalpies -610.994951 Eh
Sum of electronic and thermal Free Energies -611.045715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8279 -1.8945 -1.6542 3.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8407 -71.9357 -61.7876 -4.2072 1.9201 -2.4939

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