GENERAL INFO

Title: 000063246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 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: -1360.33550376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0996 -3.8369 0.3860 4.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7058 -135.5878 -119.9810 2.2839 -0.5172 2.0590

JOB |

Energies

Energy Value Units
SCF Done: -1360.33550072 Eh
Zero-point correction 0.241568 Eh
Thermal correction to Energy 0.259542 Eh
Thermal correction to Enthalpy 0.260486 Eh
Thermal correction to Gibbs Free Energy 0.193527 Eh
Sum of electronic and zero-point Energies -1360.093932 Eh
Sum of electronic and thermal Energies -1360.075959 Eh
Sum of electronic and thermal Enthalpies -1360.075015 Eh
Sum of electronic and thermal Free Energies -1360.141974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9835 3.8698 -0.3706 4.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2842 -135.4325 -119.9468 -3.5892 0.5980 1.8961

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