GENERAL INFO

Title: 000171653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 F 6 O 4 P 1
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: -1474.02001290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1028 -1.0688 -2.4335 2.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0623 -111.3938 -105.0764 0.4935 -8.5863 11.9624

JOB |

Energies

Energy Value Units
SCF Done: -1474.02001696 Eh
Zero-point correction 0.164594 Eh
Thermal correction to Energy 0.184369 Eh
Thermal correction to Enthalpy 0.185313 Eh
Thermal correction to Gibbs Free Energy 0.110085 Eh
Sum of electronic and zero-point Energies -1473.855423 Eh
Sum of electronic and thermal Energies -1473.835648 Eh
Sum of electronic and thermal Enthalpies -1473.834704 Eh
Sum of electronic and thermal Free Energies -1473.909931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1586 0.9357 2.4848 2.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7847 -112.8798 -104.0543 -0.4891 9.2261 11.0987

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