GENERAL INFO

Title: 000023872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 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: -781.602114979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3083 -1.5045 -0.0963 2.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9963 -123.2883 -119.2307 17.6162 1.0427 -1.8650

JOB |

Energies

Energy Value Units
SCF Done: -781.601888131 Eh
Zero-point correction 0.500927 Eh
Thermal correction to Energy 0.524826 Eh
Thermal correction to Enthalpy 0.525770 Eh
Thermal correction to Gibbs Free Energy 0.442174 Eh
Sum of electronic and zero-point Energies -781.100961 Eh
Sum of electronic and thermal Energies -781.077062 Eh
Sum of electronic and thermal Enthalpies -781.076118 Eh
Sum of electronic and thermal Free Energies -781.159714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3089 1.5056 0.0564 2.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6016 -123.6328 -118.8855 17.8152 0.6886 1.4516

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