GENERAL INFO

Title: 000108675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 2 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: -1289.08463294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4213 -0.3817 -1.2073 3.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5773 -73.4819 -72.3077 -0.1668 -6.2851 -0.5074

JOB |

Energies

Energy Value Units
SCF Done: -1289.08460125 Eh
Zero-point correction 0.099715 Eh
Thermal correction to Energy 0.108876 Eh
Thermal correction to Enthalpy 0.109820 Eh
Thermal correction to Gibbs Free Energy 0.063695 Eh
Sum of electronic and zero-point Energies -1288.984886 Eh
Sum of electronic and thermal Energies -1288.975725 Eh
Sum of electronic and thermal Enthalpies -1288.974781 Eh
Sum of electronic and thermal Free Energies -1289.020907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4583 0.7234 0.9091 3.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4784 -73.8265 -71.1642 0.3598 5.9885 -1.0923

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