GENERAL INFO

Title: 000260041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21BrN4O
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: -1233.15690061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7440 -3.5663 0.3005 10.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6371 -187.0792 -180.6973 15.2601 -8.6339 8.5348

JOB |

Energies

Energy Value Units
SCF Done: -1233.15698877 Eh
Zero-point correction 0.392901 Eh
Thermal correction to Energy 0.420270 Eh
Thermal correction to Enthalpy 0.421214 Eh
Thermal correction to Gibbs Free Energy 0.330901 Eh
Sum of electronic and zero-point Energies -1232.764088 Eh
Sum of electronic and thermal Energies -1232.736719 Eh
Sum of electronic and thermal Enthalpies -1232.735775 Eh
Sum of electronic and thermal Free Energies -1232.826087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9672 2.7466 -0.9340 10.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5593 -186.5715 -176.6156 18.1896 5.9922 -4.6418

Report data Creative Commons License
This HTML file Creative Commons License