GENERAL INFO

Title: 000294317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15F6NO
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: -1308.19460429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4760 -0.4414 -0.2689 5.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7305 -122.9459 -139.6026 5.5667 -1.2315 0.4790

JOB |

Energies

Energy Value Units
SCF Done: -1308.19459078 Eh
Zero-point correction 0.279518 Eh
Thermal correction to Energy 0.300305 Eh
Thermal correction to Enthalpy 0.301249 Eh
Thermal correction to Gibbs Free Energy 0.229037 Eh
Sum of electronic and zero-point Energies -1307.915073 Eh
Sum of electronic and thermal Energies -1307.894286 Eh
Sum of electronic and thermal Enthalpies -1307.893342 Eh
Sum of electronic and thermal Free Energies -1307.965554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4779 -0.4458 -0.2219 5.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4241 -122.9125 -139.6157 5.3694 -1.4787 -0.4464

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