GENERAL INFO

Title: 000081924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 4
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: -536.043665941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3419 -0.0516 -1.3168 1.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5219 -58.7325 -58.7786 -4.7334 -2.4771 4.8279

JOB |

Energies

Energy Value Units
SCF Done: -536.043658849 Eh
Zero-point correction 0.178382 Eh
Thermal correction to Energy 0.191029 Eh
Thermal correction to Enthalpy 0.191973 Eh
Thermal correction to Gibbs Free Energy 0.138100 Eh
Sum of electronic and zero-point Energies -535.865277 Eh
Sum of electronic and thermal Energies -535.852630 Eh
Sum of electronic and thermal Enthalpies -535.851686 Eh
Sum of electronic and thermal Free Energies -535.905559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4056 -0.1513 1.2404 1.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8328 -60.1299 -58.1375 4.1247 2.6494 4.2217

Report data Creative Commons License
This HTML file Creative Commons License