GENERAL INFO

Title: 000293547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2F4N2O2
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: -2118.55413350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6788 -2.6756 -3.5091 4.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3620 -159.0584 -151.8006 -18.0925 8.0424 -0.4367

JOB |

Energies

Energy Value Units
SCF Done: -2118.55415921 Eh
Zero-point correction 0.242754 Eh
Thermal correction to Energy 0.265520 Eh
Thermal correction to Enthalpy 0.266464 Eh
Thermal correction to Gibbs Free Energy 0.189483 Eh
Sum of electronic and zero-point Energies -2118.311405 Eh
Sum of electronic and thermal Energies -2118.288640 Eh
Sum of electronic and thermal Enthalpies -2118.287695 Eh
Sum of electronic and thermal Free Energies -2118.364676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6270 -3.1693 -3.0984 4.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9393 -159.1103 -151.7489 -18.1371 8.9442 -0.4467

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