GENERAL INFO

Title: 000142031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1296.18142227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6036 0.4748 0.6206 2.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9810 -115.7896 -144.0950 -1.1866 9.3505 13.9081

JOB |

Energies

Energy Value Units
SCF Done: -1296.18141473 Eh
Zero-point correction 0.335219 Eh
Thermal correction to Energy 0.362993 Eh
Thermal correction to Enthalpy 0.363937 Eh
Thermal correction to Gibbs Free Energy 0.272540 Eh
Sum of electronic and zero-point Energies -1295.846195 Eh
Sum of electronic and thermal Energies -1295.818422 Eh
Sum of electronic and thermal Enthalpies -1295.817478 Eh
Sum of electronic and thermal Free Energies -1295.908874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6384 -0.6542 -0.0164 2.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8871 -110.7881 -152.2632 1.7086 -7.4254 -5.1367

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