GENERAL INFO

Title: 000003393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 1 F 1 N 3 O 1
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: -1611.81754599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0913 3.0790 -3.3175 4.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6305 -178.3780 -156.9191 6.5447 5.9673 8.7450

JOB |

Energies

Energy Value Units
SCF Done: -1611.81756518 Eh
Zero-point correction 0.397397 Eh
Thermal correction to Energy 0.423371 Eh
Thermal correction to Enthalpy 0.424315 Eh
Thermal correction to Gibbs Free Energy 0.338177 Eh
Sum of electronic and zero-point Energies -1611.420169 Eh
Sum of electronic and thermal Energies -1611.394194 Eh
Sum of electronic and thermal Enthalpies -1611.393250 Eh
Sum of electronic and thermal Free Energies -1611.479388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3249 2.4160 3.9666 4.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4414 -169.2525 -162.6969 -10.2754 0.8733 -13.9662

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