GENERAL INFO

Title: 000156754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95378
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: -1925.92905582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8806 1.9600 -5.2586 6.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1291 -183.4151 -188.0644 0.3000 -22.9495 5.1798

JOB |

Energies

Energy Value Units
SCF Done: -1925.92904265 Eh
Zero-point correction 0.363106 Eh
Thermal correction to Energy 0.393164 Eh
Thermal correction to Enthalpy 0.394108 Eh
Thermal correction to Gibbs Free Energy 0.295474 Eh
Sum of electronic and zero-point Energies -1925.565936 Eh
Sum of electronic and thermal Energies -1925.535879 Eh
Sum of electronic and thermal Enthalpies -1925.534935 Eh
Sum of electronic and thermal Free Energies -1925.633568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7355 2.1646 4.5997 6.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6120 -183.3610 -179.6146 -3.3773 -10.5136 -7.1465

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