GENERAL INFO

Title: 000099489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -917.064167191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8360 2.2574 -0.7466 3.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0655 -113.9303 -107.3427 -0.7964 0.5082 4.5686

JOB |

Energies

Energy Value Units
SCF Done: -917.064223753 Eh
Zero-point correction 0.269780 Eh
Thermal correction to Energy 0.286995 Eh
Thermal correction to Enthalpy 0.287939 Eh
Thermal correction to Gibbs Free Energy 0.224579 Eh
Sum of electronic and zero-point Energies -916.794444 Eh
Sum of electronic and thermal Energies -916.777229 Eh
Sum of electronic and thermal Enthalpies -916.776285 Eh
Sum of electronic and thermal Free Energies -916.839645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7718 -2.2876 0.8072 3.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3487 -113.5208 -107.6407 -0.1982 -0.3039 4.7595

Report data Creative Commons License
This HTML file Creative Commons License