GENERAL INFO

Title: 000229387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O2
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: -699.808171104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4483 -0.5161 -1.4208 1.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8917 -101.5806 -104.4699 4.5258 3.6467 -2.5157

JOB |

Energies

Energy Value Units
SCF Done: -699.808119973 Eh
Zero-point correction 0.394461 Eh
Thermal correction to Energy 0.415928 Eh
Thermal correction to Enthalpy 0.416873 Eh
Thermal correction to Gibbs Free Energy 0.336081 Eh
Sum of electronic and zero-point Energies -699.413659 Eh
Sum of electronic and thermal Energies -699.392192 Eh
Sum of electronic and thermal Enthalpies -699.391247 Eh
Sum of electronic and thermal Free Energies -699.472039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4311 -0.5148 -1.4267 1.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8733 -100.2920 -105.9306 1.1083 -5.7676 -1.0097

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