GENERAL INFO

Title: 000287437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O2
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: -737.839797035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3670 0.8375 -1.2568 1.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6561 -105.4290 -108.5370 1.2865 -3.8204 2.5658

JOB |

Energies

Energy Value Units
SCF Done: -737.839784511 Eh
Zero-point correction 0.399030 Eh
Thermal correction to Energy 0.420384 Eh
Thermal correction to Enthalpy 0.421328 Eh
Thermal correction to Gibbs Free Energy 0.344601 Eh
Sum of electronic and zero-point Energies -737.440755 Eh
Sum of electronic and thermal Energies -737.419401 Eh
Sum of electronic and thermal Enthalpies -737.418457 Eh
Sum of electronic and thermal Free Energies -737.495183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3765 0.6353 -1.3673 1.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6410 -104.7245 -109.5660 0.6993 -3.6687 1.9934

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