GENERAL INFO

Title: 000137520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70946
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: -1249.81807931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 3.5920 -0.0001 3.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1982 -61.5543 -66.5208 -0.0001 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1249.81807931 Eh
Zero-point correction 0.071260 Eh
Thermal correction to Energy 0.079083 Eh
Thermal correction to Enthalpy 0.080027 Eh
Thermal correction to Gibbs Free Energy 0.037724 Eh
Sum of electronic and zero-point Energies -1249.746819 Eh
Sum of electronic and thermal Energies -1249.738996 Eh
Sum of electronic and thermal Enthalpies -1249.738052 Eh
Sum of electronic and thermal Free Energies -1249.780355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.5920 0.0001 3.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1982 -59.7327 -66.5208 -0.0001 0.0001 0.0001

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