GENERAL INFO

Title: 000254542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21Cl2FN2
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: -1864.68288879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1359 -0.0107 2.2162 3.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9898 -167.7613 -135.3477 1.2877 -4.3046 0.5445

JOB |

Energies

Energy Value Units
SCF Done: -1864.68287572 Eh
Zero-point correction 0.355671 Eh
Thermal correction to Energy 0.380188 Eh
Thermal correction to Enthalpy 0.381132 Eh
Thermal correction to Gibbs Free Energy 0.297276 Eh
Sum of electronic and zero-point Energies -1864.327204 Eh
Sum of electronic and thermal Energies -1864.302687 Eh
Sum of electronic and thermal Enthalpies -1864.301743 Eh
Sum of electronic and thermal Free Energies -1864.385600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1396 -1.4871 1.6344 3.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4044 -151.4630 -151.3742 -2.5967 5.1754 -16.4038

Report data Creative Commons License
This HTML file Creative Commons License