GENERAL INFO

Title: 000067561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 1 F 3 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: -1141.23693391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3402 -0.9106 -0.3171 6.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6645 -82.4670 -83.4380 -0.7043 -0.9230 0.7502

JOB |

Energies

Energy Value Units
SCF Done: -1141.23694545 Eh
Zero-point correction 0.101726 Eh
Thermal correction to Energy 0.113098 Eh
Thermal correction to Enthalpy 0.114042 Eh
Thermal correction to Gibbs Free Energy 0.063031 Eh
Sum of electronic and zero-point Energies -1141.135219 Eh
Sum of electronic and thermal Energies -1141.123848 Eh
Sum of electronic and thermal Enthalpies -1141.122904 Eh
Sum of electronic and thermal Free Energies -1141.173915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5943 6.3855 -0.0045 6.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3674 -73.0926 -83.0239 -0.7476 0.9436 1.7404

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