GENERAL INFO

Title: 000266474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl2F3N2O
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: -1941.94671243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6618 4.4743 -0.0023 4.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2125 -134.3070 -145.5043 -18.2746 -0.0158 -0.0165

JOB |

Energies

Energy Value Units
SCF Done: -1941.94669510 Eh
Zero-point correction 0.205195 Eh
Thermal correction to Energy 0.224241 Eh
Thermal correction to Enthalpy 0.225185 Eh
Thermal correction to Gibbs Free Energy 0.154739 Eh
Sum of electronic and zero-point Energies -1941.741500 Eh
Sum of electronic and thermal Energies -1941.722455 Eh
Sum of electronic and thermal Enthalpies -1941.721510 Eh
Sum of electronic and thermal Free Energies -1941.791956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7881 4.4536 0.0006 4.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5221 -135.0793 -145.5045 18.7613 -0.0228 0.0109

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