GENERAL INFO

Title: 000179814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 Cl 1 F 4 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: -2025.08184131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0133 1.6695 0.3627 5.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0365 -196.4868 -197.9158 -4.6805 -15.7456 12.4559

JOB |

Energies

Energy Value Units
SCF Done: -2025.08179444 Eh
Zero-point correction 0.354554 Eh
Thermal correction to Energy 0.384675 Eh
Thermal correction to Enthalpy 0.385619 Eh
Thermal correction to Gibbs Free Energy 0.289785 Eh
Sum of electronic and zero-point Energies -2024.727241 Eh
Sum of electronic and thermal Energies -2024.697120 Eh
Sum of electronic and thermal Enthalpies -2024.696176 Eh
Sum of electronic and thermal Free Energies -2024.792009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0915 -1.1559 0.8894 5.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3169 -197.8089 -202.2871 5.6081 6.3735 9.1536

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