GENERAL INFO

Title: 000255384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2FN3O2
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: -2029.72050596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1918 1.5151 -3.6679 5.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3167 -178.2185 -167.0127 -6.5615 10.6939 4.1800

JOB |

Energies

Energy Value Units
SCF Done: -2029.72047010 Eh
Zero-point correction 0.329798 Eh
Thermal correction to Energy 0.355459 Eh
Thermal correction to Enthalpy 0.356403 Eh
Thermal correction to Gibbs Free Energy 0.269011 Eh
Sum of electronic and zero-point Energies -2029.390672 Eh
Sum of electronic and thermal Energies -2029.365011 Eh
Sum of electronic and thermal Enthalpies -2029.364067 Eh
Sum of electronic and thermal Free Energies -2029.451459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1778 1.7416 -3.5831 5.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5519 -178.6216 -166.7967 -8.2487 12.7282 3.4055

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