GENERAL INFO

Title: 000068093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -875.479836190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9992 0.8200 -0.2802 1.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2089 -82.6772 -109.2509 5.8361 7.6511 -6.4412

JOB |

Energies

Energy Value Units
SCF Done: -875.479791005 Eh
Zero-point correction 0.191846 Eh
Thermal correction to Energy 0.208868 Eh
Thermal correction to Enthalpy 0.209812 Eh
Thermal correction to Gibbs Free Energy 0.145397 Eh
Sum of electronic and zero-point Energies -875.287945 Eh
Sum of electronic and thermal Energies -875.270923 Eh
Sum of electronic and thermal Enthalpies -875.269979 Eh
Sum of electronic and thermal Free Energies -875.334394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9434 -0.8918 0.2537 1.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9991 -82.4959 -109.5687 -5.1330 -8.3200 -5.2520

Report data Creative Commons License
This HTML file Creative Commons License