GENERAL INFO

Title: 000008133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5523
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: -386.953055138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5941 1.6251 1.4310 2.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8524 -50.5786 -48.9627 -2.0407 -7.2915 1.2062

JOB |

Energies

Energy Value Units
SCF Done: -386.953047280 Eh
Zero-point correction 0.193721 Eh
Thermal correction to Energy 0.204692 Eh
Thermal correction to Enthalpy 0.205636 Eh
Thermal correction to Gibbs Free Energy 0.156231 Eh
Sum of electronic and zero-point Energies -386.759327 Eh
Sum of electronic and thermal Energies -386.748356 Eh
Sum of electronic and thermal Enthalpies -386.747412 Eh
Sum of electronic and thermal Free Energies -386.796817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5805 1.6747 1.3883 2.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7924 -50.5748 -49.1328 -2.3318 -7.2992 1.1664

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