GENERAL INFO

Title: 000294154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl2F4O3
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: -1890.46706882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6552 -0.2697 -2.7108 8.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4058 -117.7946 -118.7758 -2.5952 -1.3891 0.9215

JOB |

Energies

Energy Value Units
SCF Done: -1890.46706666 Eh
Zero-point correction 0.140209 Eh
Thermal correction to Energy 0.157552 Eh
Thermal correction to Enthalpy 0.158496 Eh
Thermal correction to Gibbs Free Energy 0.093112 Eh
Sum of electronic and zero-point Energies -1890.326857 Eh
Sum of electronic and thermal Energies -1890.309515 Eh
Sum of electronic and thermal Enthalpies -1890.308571 Eh
Sum of electronic and thermal Free Energies -1890.373954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5596 -0.9913 -2.8093 8.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5046 -118.6465 -118.5113 -0.8847 3.0998 -1.0654

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