GENERAL INFO

Title: 000143440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77940
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: -386.952300878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6364 2.3529 -2.1187 3.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7637 -54.0850 -50.4428 3.8647 -2.1303 0.8830

JOB |

Energies

Energy Value Units
SCF Done: -386.952294570 Eh
Zero-point correction 0.192686 Eh
Thermal correction to Energy 0.203444 Eh
Thermal correction to Enthalpy 0.204388 Eh
Thermal correction to Gibbs Free Energy 0.157355 Eh
Sum of electronic and zero-point Energies -386.759609 Eh
Sum of electronic and thermal Energies -386.748850 Eh
Sum of electronic and thermal Enthalpies -386.747906 Eh
Sum of electronic and thermal Free Energies -386.794940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5680 2.2707 -2.2560 3.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5607 -54.2060 -50.7061 3.5623 -2.3479 1.2477

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