GENERAL INFO

Title: 000285273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2FNO
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: -1649.06130270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2934 0.5584 1.7876 2.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2019 -120.6794 -108.9516 -0.0310 3.9055 0.6232

JOB |

Energies

Energy Value Units
SCF Done: -1649.06129394 Eh
Zero-point correction 0.176911 Eh
Thermal correction to Energy 0.192498 Eh
Thermal correction to Enthalpy 0.193442 Eh
Thermal correction to Gibbs Free Energy 0.130859 Eh
Sum of electronic and zero-point Energies -1648.884383 Eh
Sum of electronic and thermal Energies -1648.868796 Eh
Sum of electronic and thermal Enthalpies -1648.867852 Eh
Sum of electronic and thermal Free Energies -1648.930435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3260 1.7824 -0.4235 2.9609

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2079 -109.6126 -120.8758 5.0023 -0.0513 -0.2793

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