GENERAL INFO

Title: 000124486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1075.81857898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7063 -1.0052 3.2069 3.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7477 -151.6794 -134.5607 -23.1273 -5.2438 -8.5540

JOB |

Energies

Energy Value Units
SCF Done: -1075.81858221 Eh
Zero-point correction 0.427649 Eh
Thermal correction to Energy 0.453685 Eh
Thermal correction to Enthalpy 0.454630 Eh
Thermal correction to Gibbs Free Energy 0.363130 Eh
Sum of electronic and zero-point Energies -1075.390933 Eh
Sum of electronic and thermal Energies -1075.364897 Eh
Sum of electronic and thermal Enthalpies -1075.363953 Eh
Sum of electronic and thermal Free Energies -1075.455452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6822 -1.0100 -3.2106 3.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5331 -152.0343 -134.5684 22.9733 -5.0026 8.4964

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