GENERAL INFO

Title: 000294316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24F6O2
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: -1333.99207922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5852 -0.7522 -0.0304 0.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5002 -141.3967 -143.8717 -1.2421 9.8281 3.0560

JOB |

Energies

Energy Value Units
SCF Done: -1333.99205994 Eh
Zero-point correction 0.378346 Eh
Thermal correction to Energy 0.402252 Eh
Thermal correction to Enthalpy 0.403196 Eh
Thermal correction to Gibbs Free Energy 0.326421 Eh
Sum of electronic and zero-point Energies -1333.613713 Eh
Sum of electronic and thermal Energies -1333.589808 Eh
Sum of electronic and thermal Enthalpies -1333.588864 Eh
Sum of electronic and thermal Free Energies -1333.665639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5926 0.7465 -0.0313 0.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4229 -140.8456 -144.3843 0.4040 -9.8646 2.8892

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