GENERAL INFO

Title: 000124021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 10
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: -1255.71507186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1808 -0.4553 -1.7639 2.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7699 -142.7673 -134.8483 18.1239 -4.5638 5.6424

JOB |

Energies

Energy Value Units
SCF Done: -1255.71501489 Eh
Zero-point correction 0.289015 Eh
Thermal correction to Energy 0.312244 Eh
Thermal correction to Enthalpy 0.313188 Eh
Thermal correction to Gibbs Free Energy 0.234829 Eh
Sum of electronic and zero-point Energies -1255.426000 Eh
Sum of electronic and thermal Energies -1255.402771 Eh
Sum of electronic and thermal Enthalpies -1255.401827 Eh
Sum of electronic and thermal Free Energies -1255.480186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1732 0.3000 -1.8020 2.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4100 -144.5328 -134.2063 16.9439 2.5866 -5.2529

Report data Creative Commons License
This HTML file Creative Commons License