GENERAL INFO

Title: 000145580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 1 F 4 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: -1240.40006365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6649 -1.2215 -0.0393 2.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5720 -82.5943 -85.5535 2.7514 -0.5969 0.0927

JOB |

Energies

Energy Value Units
SCF Done: -1240.40005746 Eh
Zero-point correction 0.093171 Eh
Thermal correction to Energy 0.104742 Eh
Thermal correction to Enthalpy 0.105686 Eh
Thermal correction to Gibbs Free Energy 0.053492 Eh
Sum of electronic and zero-point Energies -1240.306886 Eh
Sum of electronic and thermal Energies -1240.295315 Eh
Sum of electronic and thermal Enthalpies -1240.294371 Eh
Sum of electronic and thermal Free Energies -1240.346565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5449 -1.3651 -0.1301 2.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1612 -83.6882 -85.5295 5.1034 -0.1923 0.2307

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