GENERAL INFO

Title: 000119013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 1 F 2 N 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: -1093.88757344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3163 -0.1182 -0.0014 3.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9055 -79.4921 -71.8822 -1.2286 -0.0047 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1093.88759469 Eh
Zero-point correction 0.073453 Eh
Thermal correction to Energy 0.082671 Eh
Thermal correction to Enthalpy 0.083616 Eh
Thermal correction to Gibbs Free Energy 0.038161 Eh
Sum of electronic and zero-point Energies -1093.814141 Eh
Sum of electronic and thermal Energies -1093.804923 Eh
Sum of electronic and thermal Enthalpies -1093.803979 Eh
Sum of electronic and thermal Free Energies -1093.849434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0319 1.3494 -0.0014 3.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6206 -81.1622 -71.8825 -2.0199 0.0043 0.0017

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