GENERAL INFO

Title: 000130309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 O 3
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: -888.959624277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2541 1.9352 1.8430 3.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4510 -112.0433 -131.6221 -2.4861 -19.6851 8.0566

JOB |

Energies

Energy Value Units
SCF Done: -888.959529677 Eh
Zero-point correction 0.411285 Eh
Thermal correction to Energy 0.436168 Eh
Thermal correction to Enthalpy 0.437112 Eh
Thermal correction to Gibbs Free Energy 0.354569 Eh
Sum of electronic and zero-point Energies -888.548244 Eh
Sum of electronic and thermal Energies -888.523362 Eh
Sum of electronic and thermal Enthalpies -888.522418 Eh
Sum of electronic and thermal Free Energies -888.604961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4914 -1.6434 -1.8207 3.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2149 -112.2147 -131.5136 2.9407 20.6115 5.2311

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