GENERAL INFO

Title: 000056241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 Cl 1 F 3 N 1 O 3
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: -1925.92904175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0900 2.0314 -5.1207 6.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.8817 -183.6354 -186.2380 0.7478 -22.1396 5.2231

JOB |

Energies

Energy Value Units
SCF Done: -1925.92906402 Eh
Zero-point correction 0.363124 Eh
Thermal correction to Energy 0.393177 Eh
Thermal correction to Enthalpy 0.394121 Eh
Thermal correction to Gibbs Free Energy 0.295502 Eh
Sum of electronic and zero-point Energies -1925.565940 Eh
Sum of electronic and thermal Energies -1925.535887 Eh
Sum of electronic and thermal Enthalpies -1925.534943 Eh
Sum of electronic and thermal Free Energies -1925.633562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7533 1.3851 4.8880 6.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6651 -180.9444 -182.0042 -1.6494 -10.8694 -7.4657

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