GENERAL INFO

Title: 000236109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O3
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: -848.637811612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3394 -0.4646 1.5693 2.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4764 -115.7396 -112.8238 -0.0175 10.6737 0.6516

JOB |

Energies

Energy Value Units
SCF Done: -848.637782907 Eh
Zero-point correction 0.366645 Eh
Thermal correction to Energy 0.386830 Eh
Thermal correction to Enthalpy 0.387774 Eh
Thermal correction to Gibbs Free Energy 0.315982 Eh
Sum of electronic and zero-point Energies -848.271138 Eh
Sum of electronic and thermal Energies -848.250953 Eh
Sum of electronic and thermal Enthalpies -848.250009 Eh
Sum of electronic and thermal Free Energies -848.321801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3204 0.2336 -1.6483 2.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8454 -115.4423 -113.4325 -1.8189 -10.5808 1.1431

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