GENERAL INFO

Title: 000050896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 F 3 N 1 O 4
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: -1731.15589370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0886 -2.2791 -0.6914 3.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6765 -145.6825 -149.7914 -22.6320 3.0633 -4.9445

JOB |

Energies

Energy Value Units
SCF Done: -1731.15588230 Eh
Zero-point correction 0.262823 Eh
Thermal correction to Energy 0.287075 Eh
Thermal correction to Enthalpy 0.288019 Eh
Thermal correction to Gibbs Free Energy 0.203780 Eh
Sum of electronic and zero-point Energies -1730.893059 Eh
Sum of electronic and thermal Energies -1730.868807 Eh
Sum of electronic and thermal Enthalpies -1730.867863 Eh
Sum of electronic and thermal Free Energies -1730.952102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1961 -1.6632 -1.4936 3.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1653 -140.2257 -155.3850 -19.9375 -10.8317 -1.5955

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