GENERAL INFO

Title: 000294132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26F6O2
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: -1487.41710734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7845 -0.2547 -0.4122 0.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9747 -156.7787 -162.5253 0.5868 -2.7934 -11.3655

JOB |

Energies

Energy Value Units
SCF Done: -1487.41712855 Eh
Zero-point correction 0.419685 Eh
Thermal correction to Energy 0.448697 Eh
Thermal correction to Enthalpy 0.449641 Eh
Thermal correction to Gibbs Free Energy 0.357469 Eh
Sum of electronic and zero-point Energies -1486.997444 Eh
Sum of electronic and thermal Energies -1486.968432 Eh
Sum of electronic and thermal Enthalpies -1486.967488 Eh
Sum of electronic and thermal Free Energies -1487.059660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7806 -0.2703 -0.4099 0.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0748 -156.7584 -162.5689 0.2145 -2.5365 -11.4578

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