GENERAL INFO

Title: 000145734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 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: -1163.03395054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3892 -1.6136 0.0000 2.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4758 -82.0003 -70.7476 6.1814 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1163.03394217 Eh
Zero-point correction 0.059627 Eh
Thermal correction to Energy 0.070328 Eh
Thermal correction to Enthalpy 0.071272 Eh
Thermal correction to Gibbs Free Energy 0.023040 Eh
Sum of electronic and zero-point Energies -1162.974315 Eh
Sum of electronic and thermal Energies -1162.963615 Eh
Sum of electronic and thermal Enthalpies -1162.962670 Eh
Sum of electronic and thermal Free Energies -1163.010903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4326 -1.5753 0.0000 2.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3711 -82.3781 -70.7475 6.2644 0.0002 0.0000

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