GENERAL INFO

Title: 000133562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 8
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: -1029.27425130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6353 0.0737 -2.6413 8.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3592 -119.5669 -108.6006 15.6559 1.2927 -3.8436

JOB |

Energies

Energy Value Units
SCF Done: -1029.27420366 Eh
Zero-point correction 0.269699 Eh
Thermal correction to Energy 0.289210 Eh
Thermal correction to Enthalpy 0.290154 Eh
Thermal correction to Gibbs Free Energy 0.219450 Eh
Sum of electronic and zero-point Energies -1029.004504 Eh
Sum of electronic and thermal Energies -1028.984993 Eh
Sum of electronic and thermal Enthalpies -1028.984049 Eh
Sum of electronic and thermal Free Energies -1029.054754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6463 -0.0215 2.6100 8.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1336 -118.9328 -107.4907 -13.8625 1.2718 -1.8061

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