GENERAL INFO

Title: 000179229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 F 13 O 3
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: -1828.41973502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8999 -1.6235 -0.0279 2.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0900 -133.9422 -135.7980 -2.9532 -5.1670 2.2001

JOB |

Energies

Energy Value Units
SCF Done: -1828.41975699 Eh
Zero-point correction 0.121483 Eh
Thermal correction to Energy 0.146209 Eh
Thermal correction to Enthalpy 0.147153 Eh
Thermal correction to Gibbs Free Energy 0.063078 Eh
Sum of electronic and zero-point Energies -1828.298274 Eh
Sum of electronic and thermal Energies -1828.273548 Eh
Sum of electronic and thermal Enthalpies -1828.272604 Eh
Sum of electronic and thermal Free Energies -1828.356679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9808 -1.2989 -0.7965 2.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0386 -136.4671 -133.0241 0.5944 -5.4179 2.0894

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