GENERAL INFO

Title: 000145458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79325
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: -1240.38949467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0277 -5.2923 -0.4584 6.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3114 -81.9942 -88.3918 5.6318 -1.1428 -0.2936

JOB |

Energies

Energy Value Units
SCF Done: -1240.38948564 Eh
Zero-point correction 0.092909 Eh
Thermal correction to Energy 0.105400 Eh
Thermal correction to Enthalpy 0.106344 Eh
Thermal correction to Gibbs Free Energy 0.052380 Eh
Sum of electronic and zero-point Energies -1240.296576 Eh
Sum of electronic and thermal Energies -1240.284086 Eh
Sum of electronic and thermal Enthalpies -1240.283142 Eh
Sum of electronic and thermal Free Energies -1240.337105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4061 6.0291 -0.9331 6.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2770 -75.4599 -88.4202 -0.9579 0.5526 0.5071

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