GENERAL INFO

Title: 000107586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -733.234876097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5482 -2.3942 1.9387 3.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8179 -101.0140 -96.4255 4.3068 -6.8080 -1.8554

JOB |

Energies

Energy Value Units
SCF Done: -733.234768004 Eh
Zero-point correction 0.325459 Eh
Thermal correction to Energy 0.344055 Eh
Thermal correction to Enthalpy 0.344999 Eh
Thermal correction to Gibbs Free Energy 0.276810 Eh
Sum of electronic and zero-point Energies -732.909309 Eh
Sum of electronic and thermal Energies -732.890713 Eh
Sum of electronic and thermal Enthalpies -732.889769 Eh
Sum of electronic and thermal Free Energies -732.957958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3700 -2.6246 1.6616 3.1283

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2748 -99.2478 -97.6975 5.8175 -5.7886 -2.5586

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