GENERAL INFO

Title: 000226477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O9
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: -1141.36066559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4547 -4.0113 0.9963 4.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2163 -105.7020 -136.7282 0.8218 -7.4927 -4.5326

JOB |

Energies

Energy Value Units
SCF Done: -1141.36075823 Eh
Zero-point correction 0.254795 Eh
Thermal correction to Energy 0.276588 Eh
Thermal correction to Enthalpy 0.277532 Eh
Thermal correction to Gibbs Free Energy 0.199532 Eh
Sum of electronic and zero-point Energies -1141.105964 Eh
Sum of electronic and thermal Energies -1141.084171 Eh
Sum of electronic and thermal Enthalpies -1141.083226 Eh
Sum of electronic and thermal Free Energies -1141.161226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3280 -4.5786 -1.4267 4.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5359 -110.0470 -134.7058 4.0811 -4.1566 10.3030

Report data Creative Commons License
This HTML file Creative Commons License