GENERAL INFO

Title: 000109468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -737.864927191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3674 -0.7409 -1.6221 1.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2695 -105.5139 -112.4249 4.4635 4.8981 -3.9602

JOB |

Energies

Energy Value Units
SCF Done: -737.864850026 Eh
Zero-point correction 0.401088 Eh
Thermal correction to Energy 0.421685 Eh
Thermal correction to Enthalpy 0.422630 Eh
Thermal correction to Gibbs Free Energy 0.349829 Eh
Sum of electronic and zero-point Energies -737.463762 Eh
Sum of electronic and thermal Energies -737.443165 Eh
Sum of electronic and thermal Enthalpies -737.442220 Eh
Sum of electronic and thermal Free Energies -737.515021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3782 0.5469 1.6951 1.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2630 -104.8850 -113.1972 -3.8711 -5.5353 -3.1567

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