GENERAL INFO

Title: 000183594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 2 F 2 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: -1920.24468332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3347 -2.6823 -0.9774 6.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4588 -145.1278 -145.6998 4.2633 4.5210 1.1179

JOB |

Energies

Energy Value Units
SCF Done: -1920.24452519 Eh
Zero-point correction 0.263554 Eh
Thermal correction to Energy 0.283708 Eh
Thermal correction to Enthalpy 0.284652 Eh
Thermal correction to Gibbs Free Energy 0.212473 Eh
Sum of electronic and zero-point Energies -1919.980972 Eh
Sum of electronic and thermal Energies -1919.960818 Eh
Sum of electronic and thermal Enthalpies -1919.959873 Eh
Sum of electronic and thermal Free Energies -1920.032052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2404 3.0001 -0.3852 6.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2478 -146.3262 -145.6930 4.8401 -4.1279 -0.9781

Report data Creative Commons License
This HTML file Creative Commons License