GENERAL INFO

Title: 000157193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 Cl 1 F 3 O 2
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: -1836.00346789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0170 1.8117 -2.6768 5.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9858 -180.5915 -179.8837 -13.9401 16.5115 -2.9314

JOB |

Energies

Energy Value Units
SCF Done: -1836.00335931 Eh
Zero-point correction 0.396680 Eh
Thermal correction to Energy 0.425008 Eh
Thermal correction to Enthalpy 0.425953 Eh
Thermal correction to Gibbs Free Energy 0.332762 Eh
Sum of electronic and zero-point Energies -1835.606680 Eh
Sum of electronic and thermal Energies -1835.578351 Eh
Sum of electronic and thermal Enthalpies -1835.577407 Eh
Sum of electronic and thermal Free Energies -1835.670597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2962 -2.1577 1.8601 5.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9571 -174.4640 -180.3149 14.1064 -9.3200 -5.0647

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