GENERAL INFO

Title: 000042953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 5
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: -612.364573303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9258 1.7021 -0.2752 2.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8978 -62.1350 -71.2840 8.7302 13.3861 2.9616

JOB |

Energies

Energy Value Units
SCF Done: -612.364567867 Eh
Zero-point correction 0.205502 Eh
Thermal correction to Energy 0.219429 Eh
Thermal correction to Enthalpy 0.220373 Eh
Thermal correction to Gibbs Free Energy 0.162570 Eh
Sum of electronic and zero-point Energies -612.159066 Eh
Sum of electronic and thermal Energies -612.145139 Eh
Sum of electronic and thermal Enthalpies -612.144195 Eh
Sum of electronic and thermal Free Energies -612.201998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9875 0.1970 1.6411 2.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9101 -69.8606 -62.9292 -14.4792 8.3230 -3.0415

Report data Creative Commons License
This HTML file Creative Commons License