GENERAL INFO

Title: 000170073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 F 13 O 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: -1717.39161844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2060 0.0268 -0.4510 1.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3599 -133.5864 -133.2748 4.0678 6.7584 -2.6369

JOB |

Energies

Energy Value Units
SCF Done: -1717.39165545 Eh
Zero-point correction 0.142419 Eh
Thermal correction to Energy 0.165435 Eh
Thermal correction to Enthalpy 0.166379 Eh
Thermal correction to Gibbs Free Energy 0.089078 Eh
Sum of electronic and zero-point Energies -1717.249237 Eh
Sum of electronic and thermal Energies -1717.226220 Eh
Sum of electronic and thermal Enthalpies -1717.225276 Eh
Sum of electronic and thermal Free Energies -1717.302578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2092 0.0052 -0.4447 1.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9884 -134.2243 -132.8138 4.6544 -6.2911 2.6520

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