GENERAL INFO

Title: 000000095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 7
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: -760.297451453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6732 -0.3365 0.5908 3.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8558 -82.3671 -81.3848 2.3723 -0.4425 -6.1073

JOB |

Energies

Energy Value Units
SCF Done: -760.297450909 Eh
Zero-point correction 0.168601 Eh
Thermal correction to Energy 0.182854 Eh
Thermal correction to Enthalpy 0.183798 Eh
Thermal correction to Gibbs Free Energy 0.126396 Eh
Sum of electronic and zero-point Energies -760.128850 Eh
Sum of electronic and thermal Energies -760.114597 Eh
Sum of electronic and thermal Enthalpies -760.113653 Eh
Sum of electronic and thermal Free Energies -760.171055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6378 -0.0074 -0.8491 3.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1231 -82.6001 -81.3410 -0.6282 1.7479 -6.0764

Report data Creative Commons License
This HTML file Creative Commons License