GENERAL INFO

Title: 000299416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6F12O4
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: -1881.82702556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 -2.0447 0.0935 2.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0306 -148.2581 -148.0735 0.1366 4.8412 -0.0627

JOB |

Energies

Energy Value Units
SCF Done: -1881.82704297 Eh
Zero-point correction 0.171153 Eh
Thermal correction to Energy 0.195465 Eh
Thermal correction to Enthalpy 0.196409 Eh
Thermal correction to Gibbs Free Energy 0.116895 Eh
Sum of electronic and zero-point Energies -1881.655890 Eh
Sum of electronic and thermal Energies -1881.631578 Eh
Sum of electronic and thermal Enthalpies -1881.630634 Eh
Sum of electronic and thermal Free Energies -1881.710148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -2.0468 -0.0054 2.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9840 -147.7529 -148.1261 0.0052 4.8994 -0.0106

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