GENERAL INFO

Title: 000059096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 2 F 10 N 2 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: -2602.91460104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9205 -4.7526 0.6906 5.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8396 -157.8340 -171.9249 9.8062 1.0842 2.5703

JOB |

Energies

Energy Value Units
SCF Done: -2602.91464147 Eh
Zero-point correction 0.239313 Eh
Thermal correction to Energy 0.268461 Eh
Thermal correction to Enthalpy 0.269405 Eh
Thermal correction to Gibbs Free Energy 0.177959 Eh
Sum of electronic and zero-point Energies -2602.675328 Eh
Sum of electronic and thermal Energies -2602.646181 Eh
Sum of electronic and thermal Enthalpies -2602.645236 Eh
Sum of electronic and thermal Free Energies -2602.736682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0822 4.5889 1.0185 5.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1693 -155.5134 -173.2849 9.5363 3.1160 -2.0410

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