GENERAL INFO

Title: 000195137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 F 3 O 2
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: -1227.94988761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0703 -0.6044 -2.9436 3.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7838 -145.6947 -153.7456 3.4923 -6.5886 4.4711

JOB |

Energies

Energy Value Units
SCF Done: -1227.94990539 Eh
Zero-point correction 0.446191 Eh
Thermal correction to Energy 0.475215 Eh
Thermal correction to Enthalpy 0.476159 Eh
Thermal correction to Gibbs Free Energy 0.381376 Eh
Sum of electronic and zero-point Energies -1227.503715 Eh
Sum of electronic and thermal Energies -1227.474691 Eh
Sum of electronic and thermal Enthalpies -1227.473747 Eh
Sum of electronic and thermal Free Energies -1227.568529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0583 -0.2681 2.9977 3.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4175 -146.4305 -152.4469 -4.5573 -6.3543 -4.7870

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