GENERAL INFO

Title: 000123464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 F 1 O 2
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: -1018.06470494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2076 0.0860 -0.7733 1.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0921 -77.7063 -79.9376 0.5786 -1.8977 0.2218

JOB |

Energies

Energy Value Units
SCF Done: -1018.06472588 Eh
Zero-point correction 0.122086 Eh
Thermal correction to Energy 0.133063 Eh
Thermal correction to Enthalpy 0.134007 Eh
Thermal correction to Gibbs Free Energy 0.083158 Eh
Sum of electronic and zero-point Energies -1017.942640 Eh
Sum of electronic and thermal Energies -1017.931663 Eh
Sum of electronic and thermal Enthalpies -1017.930719 Eh
Sum of electronic and thermal Free Energies -1017.981568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1950 0.1903 -0.7746 1.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8338 -77.7787 -79.9800 -0.6336 -1.7564 0.5775

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