GENERAL INFO

Title: 000121667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 6
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: -764.829340378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0275 0.9576 1.7432 2.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6942 -106.2751 -81.4569 -0.7830 2.8159 -0.4451

JOB |

Energies

Energy Value Units
SCF Done: -764.829362880 Eh
Zero-point correction 0.244515 Eh
Thermal correction to Energy 0.260495 Eh
Thermal correction to Enthalpy 0.261439 Eh
Thermal correction to Gibbs Free Energy 0.201036 Eh
Sum of electronic and zero-point Energies -764.584848 Eh
Sum of electronic and thermal Energies -764.568868 Eh
Sum of electronic and thermal Enthalpies -764.567924 Eh
Sum of electronic and thermal Free Energies -764.628327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9671 1.0192 1.7775 2.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8453 -106.0531 -81.6768 -2.8892 2.7406 -1.5948

Report data Creative Commons License
This HTML file Creative Commons License