GENERAL INFO

Title: 000094335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 2
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: -386.970361919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6750 2.4894 0.1584 3.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8884 -51.4300 -51.9611 4.0045 3.1082 0.7092

JOB |

Energies

Energy Value Units
SCF Done: -386.970362714 Eh
Zero-point correction 0.193794 Eh
Thermal correction to Energy 0.204458 Eh
Thermal correction to Enthalpy 0.205402 Eh
Thermal correction to Gibbs Free Energy 0.157463 Eh
Sum of electronic and zero-point Energies -386.776569 Eh
Sum of electronic and thermal Energies -386.765905 Eh
Sum of electronic and thermal Enthalpies -386.764960 Eh
Sum of electronic and thermal Free Energies -386.812900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6842 -2.4834 -0.1563 3.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8440 -51.4441 -51.9860 -3.9687 -3.0613 0.6601

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