GENERAL INFO

Title: 000123112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 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: -1249.82203836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2415 1.1640 0.0001 1.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2228 -58.0734 -66.4930 -1.5651 -0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1249.82199109 Eh
Zero-point correction 0.071123 Eh
Thermal correction to Energy 0.078947 Eh
Thermal correction to Enthalpy 0.079892 Eh
Thermal correction to Gibbs Free Energy 0.037529 Eh
Sum of electronic and zero-point Energies -1249.750868 Eh
Sum of electronic and thermal Energies -1249.743044 Eh
Sum of electronic and thermal Enthalpies -1249.742100 Eh
Sum of electronic and thermal Free Energies -1249.784462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3434 1.0447 -0.0001 1.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0148 -57.8753 -66.4923 3.1488 -0.0005 0.0002

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