GENERAL INFO

Title: 000145024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 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: -903.640872808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7943 0.5880 -0.1276 1.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4863 -61.2466 -64.5546 -6.1651 0.8641 0.5407

JOB |

Energies

Energy Value Units
SCF Done: -903.640881218 Eh
Zero-point correction 0.089616 Eh
Thermal correction to Energy 0.098184 Eh
Thermal correction to Enthalpy 0.099128 Eh
Thermal correction to Gibbs Free Energy 0.055373 Eh
Sum of electronic and zero-point Energies -903.551266 Eh
Sum of electronic and thermal Energies -903.542698 Eh
Sum of electronic and thermal Enthalpies -903.541753 Eh
Sum of electronic and thermal Free Energies -903.585508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7023 0.8265 0.0012 1.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2038 -63.5559 -64.4827 -8.0571 -0.0067 0.0005

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