GENERAL INFO

Title: 000269076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3Cl3F2N2
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: -1918.87831069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9069 -0.2943 -0.6944 3.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4564 -99.4771 -92.2548 -0.8676 1.3426 -1.0463

JOB |

Energies

Energy Value Units
SCF Done: -1918.87829685 Eh
Zero-point correction 0.087021 Eh
Thermal correction to Energy 0.099938 Eh
Thermal correction to Enthalpy 0.100882 Eh
Thermal correction to Gibbs Free Energy 0.046590 Eh
Sum of electronic and zero-point Energies -1918.791275 Eh
Sum of electronic and thermal Energies -1918.778359 Eh
Sum of electronic and thermal Enthalpies -1918.777415 Eh
Sum of electronic and thermal Free Energies -1918.831707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9409 0.1538 0.5898 3.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4332 -99.4665 -92.2016 1.2957 -1.4796 -0.6696

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