GENERAL INFO

Title: 000294318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9Cl3F4O2
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: -2239.06122564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1971 1.5248 -3.9525 4.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9710 -118.7883 -121.4538 1.2630 6.5710 -0.9434

JOB |

Energies

Energy Value Units
SCF Done: -2239.06116816 Eh
Zero-point correction 0.165279 Eh
Thermal correction to Energy 0.184272 Eh
Thermal correction to Enthalpy 0.185216 Eh
Thermal correction to Gibbs Free Energy 0.114567 Eh
Sum of electronic and zero-point Energies -2238.895889 Eh
Sum of electronic and thermal Energies -2238.876897 Eh
Sum of electronic and thermal Enthalpies -2238.875952 Eh
Sum of electronic and thermal Free Energies -2238.946601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0659 -0.6597 -4.2506 4.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4061 -119.3312 -121.4667 2.5614 -5.0858 0.9390

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