GENERAL INFO

Title: 000267213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5Cl2FO
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: -1592.57504163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3406 2.5955 0.0003 2.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2271 -113.6124 -111.3931 2.1578 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1592.57503845 Eh
Zero-point correction 0.138547 Eh
Thermal correction to Energy 0.151928 Eh
Thermal correction to Enthalpy 0.152873 Eh
Thermal correction to Gibbs Free Energy 0.097603 Eh
Sum of electronic and zero-point Energies -1592.436492 Eh
Sum of electronic and thermal Energies -1592.423110 Eh
Sum of electronic and thermal Enthalpies -1592.422166 Eh
Sum of electronic and thermal Free Energies -1592.477435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3031 2.6002 0.0003 2.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1679 -113.4784 -111.3931 2.1340 0.0002 -0.0002

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