GENERAL INFO

Title: 000238275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O2
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: -739.032168169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6137 -0.5981 1.5403 2.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2838 -110.9342 -107.6301 -4.3326 4.2861 1.4326

JOB |

Energies

Energy Value Units
SCF Done: -739.032123498 Eh
Zero-point correction 0.424162 Eh
Thermal correction to Energy 0.445223 Eh
Thermal correction to Enthalpy 0.446168 Eh
Thermal correction to Gibbs Free Energy 0.372322 Eh
Sum of electronic and zero-point Energies -738.607962 Eh
Sum of electronic and thermal Energies -738.586900 Eh
Sum of electronic and thermal Enthalpies -738.585956 Eh
Sum of electronic and thermal Free Energies -738.659802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6100 -0.8197 -1.4394 2.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1845 -111.2502 -107.2391 4.9805 3.7176 -0.8829

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