GENERAL INFO

Title: 000231561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O6
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: -880.265839761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3794 0.8280 -1.5013 1.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2510 -91.3686 -114.6188 2.8636 5.6306 -9.6834

JOB |

Energies

Energy Value Units
SCF Done: -880.265804735 Eh
Zero-point correction 0.280818 Eh
Thermal correction to Energy 0.301877 Eh
Thermal correction to Enthalpy 0.302821 Eh
Thermal correction to Gibbs Free Energy 0.223961 Eh
Sum of electronic and zero-point Energies -879.984987 Eh
Sum of electronic and thermal Energies -879.963928 Eh
Sum of electronic and thermal Enthalpies -879.962984 Eh
Sum of electronic and thermal Free Energies -880.041844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0686 -0.7715 -1.5767 1.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7998 -94.2328 -111.5436 4.3688 -5.0030 12.0478

Report data Creative Commons License
This HTML file Creative Commons License