GENERAL INFO

Title: 000253486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19Cl2FN2
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: -1825.42330342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9180 0.7895 0.2836 1.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5426 -162.2833 -133.3784 -1.3592 5.6041 7.4860

JOB |

Energies

Energy Value Units
SCF Done: -1825.42330023 Eh
Zero-point correction 0.328526 Eh
Thermal correction to Energy 0.351249 Eh
Thermal correction to Enthalpy 0.352193 Eh
Thermal correction to Gibbs Free Energy 0.271983 Eh
Sum of electronic and zero-point Energies -1825.094774 Eh
Sum of electronic and thermal Energies -1825.072052 Eh
Sum of electronic and thermal Enthalpies -1825.071107 Eh
Sum of electronic and thermal Free Energies -1825.151317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8905 -0.8285 0.2574 1.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2395 -143.4923 -151.9223 -1.5075 -4.9420 15.9481

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