GENERAL INFO

Title: 000156755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95407
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: -1925.92761080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7777 1.9379 -1.5279 3.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7406 -201.2413 -194.3882 9.7410 1.5846 -33.6037

JOB |

Energies

Energy Value Units
SCF Done: -1925.92760758 Eh
Zero-point correction 0.362981 Eh
Thermal correction to Energy 0.393057 Eh
Thermal correction to Enthalpy 0.394001 Eh
Thermal correction to Gibbs Free Energy 0.295067 Eh
Sum of electronic and zero-point Energies -1925.564626 Eh
Sum of electronic and thermal Energies -1925.534551 Eh
Sum of electronic and thermal Enthalpies -1925.533606 Eh
Sum of electronic and thermal Free Energies -1925.632540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4114 1.5491 -2.3640 3.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8782 -189.8955 -176.0770 23.7370 -23.2291 11.8845

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