GENERAL INFO

Title: 000119011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89319
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: -1249.81904076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2694 3.3137 0.0000 3.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8013 -59.8305 -66.5257 -2.0625 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1249.81898985 Eh
Zero-point correction 0.071297 Eh
Thermal correction to Energy 0.079084 Eh
Thermal correction to Enthalpy 0.080028 Eh
Thermal correction to Gibbs Free Energy 0.037864 Eh
Sum of electronic and zero-point Energies -1249.747693 Eh
Sum of electronic and thermal Energies -1249.739906 Eh
Sum of electronic and thermal Enthalpies -1249.738962 Eh
Sum of electronic and thermal Free Energies -1249.781126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8504 3.2136 0.0000 3.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2421 -58.8348 -66.5259 4.4660 0.0001 0.0001

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