GENERAL INFO

Title: 000165197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -537.253918374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6951 3.0622 1.4495 3.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9491 -62.3078 -64.8102 3.5868 0.3238 -1.7024

JOB |

Energies

Energy Value Units
SCF Done: -537.253922358 Eh
Zero-point correction 0.201755 Eh
Thermal correction to Energy 0.214401 Eh
Thermal correction to Enthalpy 0.215345 Eh
Thermal correction to Gibbs Free Energy 0.163082 Eh
Sum of electronic and zero-point Energies -537.052168 Eh
Sum of electronic and thermal Energies -537.039522 Eh
Sum of electronic and thermal Enthalpies -537.038578 Eh
Sum of electronic and thermal Free Energies -537.090841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6516 -2.4709 -2.3305 3.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0121 -61.5271 -65.4176 -3.7610 -0.1620 -0.7734

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