GENERAL INFO

Title: 000289068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18BrN3O2
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: -1175.74845674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2854 -0.2622 -1.5215 4.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4344 -164.9622 -176.5606 -3.7014 -10.5183 1.7799

JOB |

Energies

Energy Value Units
SCF Done: -1175.74852867 Eh
Zero-point correction 0.351315 Eh
Thermal correction to Energy 0.375342 Eh
Thermal correction to Enthalpy 0.376286 Eh
Thermal correction to Gibbs Free Energy 0.293733 Eh
Sum of electronic and zero-point Energies -1175.397214 Eh
Sum of electronic and thermal Energies -1175.373187 Eh
Sum of electronic and thermal Enthalpies -1175.372243 Eh
Sum of electronic and thermal Free Energies -1175.454796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3000 0.4338 -1.4366 4.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7913 -161.6983 -174.7635 -6.5113 -5.7487 -3.5441

Report data Creative Commons License
This HTML file Creative Commons License