GENERAL INFO

Title: 000160863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101876
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: -612.387594323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6805 2.0796 -0.8802 2.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2162 -66.8775 -74.5358 15.1394 11.6188 -4.2690

JOB |

Energies

Energy Value Units
SCF Done: -612.387583713 Eh
Zero-point correction 0.206764 Eh
Thermal correction to Energy 0.220049 Eh
Thermal correction to Enthalpy 0.220993 Eh
Thermal correction to Gibbs Free Energy 0.166940 Eh
Sum of electronic and zero-point Energies -612.180820 Eh
Sum of electronic and thermal Energies -612.167535 Eh
Sum of electronic and thermal Enthalpies -612.166591 Eh
Sum of electronic and thermal Free Energies -612.220644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9644 0.2855 2.1335 2.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9236 -79.0676 -62.3167 -13.6175 11.7821 1.8465

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