GENERAL INFO

Title: 000294287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20F6O2
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: -1369.64597321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6302 2.5348 0.8619 4.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4542 -148.7655 -139.8516 4.0219 4.1255 -2.4283

JOB |

Energies

Energy Value Units
SCF Done: -1369.64594759 Eh
Zero-point correction 0.333270 Eh
Thermal correction to Energy 0.358711 Eh
Thermal correction to Enthalpy 0.359655 Eh
Thermal correction to Gibbs Free Energy 0.276731 Eh
Sum of electronic and zero-point Energies -1369.312677 Eh
Sum of electronic and thermal Energies -1369.287236 Eh
Sum of electronic and thermal Enthalpies -1369.286292 Eh
Sum of electronic and thermal Free Energies -1369.369217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6213 2.4997 -0.9924 4.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1441 -148.6901 -140.0554 -3.9308 4.2646 2.8586

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