GENERAL INFO

Title: 000294289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22F6O2
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: -1332.80949667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7688 0.8880 -0.8874 6.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9902 -136.7267 -141.8708 0.4302 -0.1456 2.5872

JOB |

Energies

Energy Value Units
SCF Done: -1332.80949046 Eh
Zero-point correction 0.354778 Eh
Thermal correction to Energy 0.378330 Eh
Thermal correction to Enthalpy 0.379274 Eh
Thermal correction to Gibbs Free Energy 0.302526 Eh
Sum of electronic and zero-point Energies -1332.454713 Eh
Sum of electronic and thermal Energies -1332.431160 Eh
Sum of electronic and thermal Enthalpies -1332.430216 Eh
Sum of electronic and thermal Free Energies -1332.506965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7746 0.9211 -0.8081 6.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9771 -136.8963 -141.7198 0.4684 -0.0296 2.7333

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