GENERAL INFO

Title: 000119012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89320
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: -1093.87866504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3542 -0.6536 -0.0052 4.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7272 -73.1692 -71.9683 -1.7904 -0.0154 0.0088

JOB |

Energies

Energy Value Units
SCF Done: -1093.87867891 Eh
Zero-point correction 0.073078 Eh
Thermal correction to Energy 0.082366 Eh
Thermal correction to Enthalpy 0.083310 Eh
Thermal correction to Gibbs Free Energy 0.037588 Eh
Sum of electronic and zero-point Energies -1093.805601 Eh
Sum of electronic and thermal Energies -1093.796313 Eh
Sum of electronic and thermal Enthalpies -1093.795369 Eh
Sum of electronic and thermal Free Energies -1093.841091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2151 1.2707 -0.0052 4.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0592 -74.5392 -71.9689 -4.4799 0.0163 -0.0052

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