GENERAL INFO

Title: 000142094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 3 F 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: -1709.19142386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4205 -2.3864 0.0001 2.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1363 -70.4647 -78.0311 0.5140 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1709.19144682 Eh
Zero-point correction 0.061624 Eh
Thermal correction to Energy 0.070698 Eh
Thermal correction to Enthalpy 0.071643 Eh
Thermal correction to Gibbs Free Energy 0.026093 Eh
Sum of electronic and zero-point Energies -1709.129823 Eh
Sum of electronic and thermal Energies -1709.120748 Eh
Sum of electronic and thermal Enthalpies -1709.119804 Eh
Sum of electronic and thermal Free Energies -1709.165354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7941 2.2890 0.0001 2.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9398 -69.0715 -78.0315 2.3935 0.0000 0.0004

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