GENERAL INFO

Title: 000229735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H33FO3
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: -1106.01839400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5713 0.2230 0.8963 2.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8581 -154.0366 -144.6092 -13.7100 6.6932 5.4919

JOB |

Energies

Energy Value Units
SCF Done: -1106.01853907 Eh
Zero-point correction 0.498723 Eh
Thermal correction to Energy 0.522634 Eh
Thermal correction to Enthalpy 0.523578 Eh
Thermal correction to Gibbs Free Energy 0.449376 Eh
Sum of electronic and zero-point Energies -1105.519816 Eh
Sum of electronic and thermal Energies -1105.495905 Eh
Sum of electronic and thermal Enthalpies -1105.494961 Eh
Sum of electronic and thermal Free Energies -1105.569163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5782 -0.3359 -0.8407 2.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0764 -152.5172 -145.8123 13.0167 -8.2732 6.3230

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