GENERAL INFO

Title: 000224418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Br2N
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: -657.639235936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2533 -0.9068 0.0005 1.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8008 -123.3167 -119.3316 -2.5616 0.0029 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -657.639279358 Eh
Zero-point correction 0.191235 Eh
Thermal correction to Energy 0.205348 Eh
Thermal correction to Enthalpy 0.206292 Eh
Thermal correction to Gibbs Free Energy 0.147871 Eh
Sum of electronic and zero-point Energies -657.448044 Eh
Sum of electronic and thermal Energies -657.433932 Eh
Sum of electronic and thermal Enthalpies -657.432987 Eh
Sum of electronic and thermal Free Energies -657.491409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1156 1.0719 0.0000 1.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6268 -120.1570 -119.3311 6.5413 0.0001 -0.0014

Report data Creative Commons License
This HTML file Creative Commons License