GENERAL INFO

Title: 000004670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 F 3 O 1
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: -1039.88118136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5341 -1.2543 0.0291 3.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9032 -137.0078 -128.3376 -9.0265 0.3081 0.9206

JOB |

Energies

Energy Value Units
SCF Done: -1039.88111862 Eh
Zero-point correction 0.448891 Eh
Thermal correction to Energy 0.475738 Eh
Thermal correction to Enthalpy 0.476682 Eh
Thermal correction to Gibbs Free Energy 0.385161 Eh
Sum of electronic and zero-point Energies -1039.432227 Eh
Sum of electronic and thermal Energies -1039.405381 Eh
Sum of electronic and thermal Enthalpies -1039.404436 Eh
Sum of electronic and thermal Free Energies -1039.495958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5301 -1.2610 -0.1082 3.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4161 -137.2241 -128.2479 -9.3280 -0.8187 0.0025

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