GENERAL INFO

Title: 000094950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 2 F 1 O 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: -1324.96623440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2346 1.5508 0.0002 1.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9961 -68.1884 -71.8285 4.9312 0.0011 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1324.96622685 Eh
Zero-point correction 0.074739 Eh
Thermal correction to Energy 0.083728 Eh
Thermal correction to Enthalpy 0.084672 Eh
Thermal correction to Gibbs Free Energy 0.039915 Eh
Sum of electronic and zero-point Energies -1324.891488 Eh
Sum of electronic and thermal Energies -1324.882499 Eh
Sum of electronic and thermal Enthalpies -1324.881555 Eh
Sum of electronic and thermal Free Energies -1324.926312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5566 -0.1913 0.0002 1.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9820 -73.3666 -71.8285 -4.3810 -0.0004 -0.0011

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