GENERAL INFO

Title: 000185079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 2 F 1 N 2 O 1
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: -1823.24085581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1825 4.3840 0.2991 4.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5842 -137.0531 -144.4413 -5.2283 -0.9973 1.6067

JOB |

Energies

Energy Value Units
SCF Done: -1823.24081938 Eh
Zero-point correction 0.298940 Eh
Thermal correction to Energy 0.320363 Eh
Thermal correction to Enthalpy 0.321307 Eh
Thermal correction to Gibbs Free Energy 0.246494 Eh
Sum of electronic and zero-point Energies -1822.941880 Eh
Sum of electronic and thermal Energies -1822.920457 Eh
Sum of electronic and thermal Enthalpies -1822.919513 Eh
Sum of electronic and thermal Free Energies -1822.994325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5022 4.2554 -0.5890 4.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6626 -136.5284 -143.8014 4.4635 -0.7002 -3.5470

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