GENERAL INFO

Title: 000242125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26F2O2
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: -1088.38073146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9602 0.8338 0.8819 6.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0687 -133.2890 -139.8581 17.3439 -11.2456 -0.7037

JOB |

Energies

Energy Value Units
SCF Done: -1088.38074925 Eh
Zero-point correction 0.413006 Eh
Thermal correction to Energy 0.434530 Eh
Thermal correction to Enthalpy 0.435474 Eh
Thermal correction to Gibbs Free Energy 0.364856 Eh
Sum of electronic and zero-point Energies -1087.967743 Eh
Sum of electronic and thermal Energies -1087.946219 Eh
Sum of electronic and thermal Enthalpies -1087.945275 Eh
Sum of electronic and thermal Free Energies -1088.015893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9558 -0.8325 -0.9119 6.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5904 -133.3991 -139.8192 -17.8216 10.8532 -0.5825

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