GENERAL INFO

Title: 000094583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 1 F 1 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: -1574.27932994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2940 2.0139 1.1421 2.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7952 -159.4549 -151.7237 -6.4846 17.2336 11.5014

JOB |

Energies

Energy Value Units
SCF Done: -1574.27934079 Eh
Zero-point correction 0.337178 Eh
Thermal correction to Energy 0.361979 Eh
Thermal correction to Enthalpy 0.362923 Eh
Thermal correction to Gibbs Free Energy 0.279008 Eh
Sum of electronic and zero-point Energies -1573.942163 Eh
Sum of electronic and thermal Energies -1573.917362 Eh
Sum of electronic and thermal Enthalpies -1573.916418 Eh
Sum of electronic and thermal Free Energies -1574.000333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9661 1.7100 1.7822 2.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3252 -158.0869 -143.4602 -15.5113 13.6462 1.5829

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