GENERAL INFO

Title: 000128901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 2 F 5 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: -2146.34960449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0917 -3.5583 -0.7173 3.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6001 -160.1788 -149.0098 -10.8639 -10.2813 1.4405

JOB |

Energies

Energy Value Units
SCF Done: -2146.34952895 Eh
Zero-point correction 0.228288 Eh
Thermal correction to Energy 0.252891 Eh
Thermal correction to Enthalpy 0.253835 Eh
Thermal correction to Gibbs Free Energy 0.168305 Eh
Sum of electronic and zero-point Energies -2146.121241 Eh
Sum of electronic and thermal Energies -2146.096638 Eh
Sum of electronic and thermal Enthalpies -2146.095694 Eh
Sum of electronic and thermal Free Energies -2146.181224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8466 3.4095 1.4233 3.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0215 -154.8402 -149.2562 7.7451 12.1797 0.8700

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