GENERAL INFO

Title: 000271229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H5Br3F3NO2
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: -1118.21299360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4679 3.0920 2.1107 5.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0820 -160.4315 -168.2373 13.6493 -10.9237 0.9572

JOB |

Energies

Energy Value Units
SCF Done: -1118.21302856 Eh
Zero-point correction 0.164302 Eh
Thermal correction to Energy 0.186022 Eh
Thermal correction to Enthalpy 0.186966 Eh
Thermal correction to Gibbs Free Energy 0.108080 Eh
Sum of electronic and zero-point Energies -1118.048727 Eh
Sum of electronic and thermal Energies -1118.027007 Eh
Sum of electronic and thermal Enthalpies -1118.026062 Eh
Sum of electronic and thermal Free Energies -1118.104949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2272 3.0674 -2.4917 5.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8919 -159.1807 -169.0525 -12.7272 -10.9422 -1.2146

Report data Creative Commons License
This HTML file Creative Commons License