GENERAL INFO

Title: 000254737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O6
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: -919.512038790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0413 0.6942 -0.4123 2.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7863 -110.3307 -98.9934 -6.0357 -7.8559 -1.2301

JOB |

Energies

Energy Value Units
SCF Done: -919.512031217 Eh
Zero-point correction 0.308575 Eh
Thermal correction to Energy 0.330616 Eh
Thermal correction to Enthalpy 0.331560 Eh
Thermal correction to Gibbs Free Energy 0.253009 Eh
Sum of electronic and zero-point Energies -919.203456 Eh
Sum of electronic and thermal Energies -919.181416 Eh
Sum of electronic and thermal Enthalpies -919.180471 Eh
Sum of electronic and thermal Free Energies -919.259022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0798 0.3213 0.6264 2.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1645 -99.8770 -110.0540 6.6934 -6.7984 0.7724

Report data Creative Commons License
This HTML file Creative Commons License