GENERAL INFO

Title: 000058515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 F 6 O 2
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: -1370.83758852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8493 -0.6047 -0.2464 1.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2386 -149.6408 -142.9139 3.7537 -9.6144 2.0351

JOB |

Energies

Energy Value Units
SCF Done: -1370.83753816 Eh
Zero-point correction 0.355399 Eh
Thermal correction to Energy 0.380679 Eh
Thermal correction to Enthalpy 0.381623 Eh
Thermal correction to Gibbs Free Energy 0.300099 Eh
Sum of electronic and zero-point Energies -1370.482139 Eh
Sum of electronic and thermal Energies -1370.456859 Eh
Sum of electronic and thermal Enthalpies -1370.455915 Eh
Sum of electronic and thermal Free Energies -1370.537439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8353 -0.6461 -0.1820 1.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6559 -149.1865 -142.8710 3.4922 -10.0738 2.2016

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