GENERAL INFO

Title: 000137002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69155
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: -1249.82610827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.1617 -0.0001 0.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0685 -66.9140 -66.5003 0.0015 0.0000 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1249.82610827 Eh
Zero-point correction 0.071033 Eh
Thermal correction to Energy 0.078844 Eh
Thermal correction to Enthalpy 0.079788 Eh
Thermal correction to Gibbs Free Energy 0.037421 Eh
Sum of electronic and zero-point Energies -1249.755075 Eh
Sum of electronic and thermal Energies -1249.747264 Eh
Sum of electronic and thermal Enthalpies -1249.746320 Eh
Sum of electronic and thermal Free Energies -1249.788687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1617 0.0001 0.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0685 -67.0157 -66.5003 0.0000 0.0000 0.0007

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