GENERAL INFO

Title: 000191538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -799.528308220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3962 -0.9178 -2.6733 3.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7060 -80.4062 -82.1345 5.4714 -11.1944 4.1693

JOB |

Energies

Energy Value Units
SCF Done: -799.528293841 Eh
Zero-point correction 0.195798 Eh
Thermal correction to Energy 0.211846 Eh
Thermal correction to Enthalpy 0.212790 Eh
Thermal correction to Gibbs Free Energy 0.151610 Eh
Sum of electronic and zero-point Energies -799.332496 Eh
Sum of electronic and thermal Energies -799.316448 Eh
Sum of electronic and thermal Enthalpies -799.315504 Eh
Sum of electronic and thermal Free Energies -799.376684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7368 -2.5698 -0.5672 3.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3947 -76.6267 -83.2989 -5.0014 -10.4176 -1.0448

Report data Creative Commons License
This HTML file Creative Commons License