GENERAL INFO

Title: 000025311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 O 1
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: -585.384575967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1654 -2.8494 0.0179 3.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1714 -94.1413 -88.0255 -20.7703 0.1325 0.0296

JOB |

Energies

Energy Value Units
SCF Done: -585.384574297 Eh
Zero-point correction 0.361744 Eh
Thermal correction to Energy 0.380502 Eh
Thermal correction to Enthalpy 0.381447 Eh
Thermal correction to Gibbs Free Energy 0.311990 Eh
Sum of electronic and zero-point Energies -585.022830 Eh
Sum of electronic and thermal Energies -585.004072 Eh
Sum of electronic and thermal Enthalpies -585.003128 Eh
Sum of electronic and thermal Free Energies -585.072584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1513 -2.8551 0.0040 3.0785

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2499 -94.3814 -88.0254 -21.1872 0.0315 0.0026

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