GENERAL INFO

Title: 000009062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8333
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: -611.197862021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2193 0.0376 -2.9163 2.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7345 -63.3888 -65.3531 -2.6462 4.7377 2.8877

JOB |

Energies

Energy Value Units
SCF Done: -611.197951348 Eh
Zero-point correction 0.185944 Eh
Thermal correction to Energy 0.197701 Eh
Thermal correction to Enthalpy 0.198645 Eh
Thermal correction to Gibbs Free Energy 0.148980 Eh
Sum of electronic and zero-point Energies -611.012007 Eh
Sum of electronic and thermal Energies -611.000251 Eh
Sum of electronic and thermal Enthalpies -610.999307 Eh
Sum of electronic and thermal Free Energies -611.048972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2997 0.0842 -2.9083 2.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2753 -63.7043 -65.5468 -2.5836 4.5018 3.0985

Report data Creative Commons License
This HTML file Creative Commons License