GENERAL INFO

Title: 000267844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Br2NO
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: -655.503558605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3586 6.0727 0.0724 6.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0190 -112.4475 -121.0697 2.7799 0.0292 0.1663

JOB |

Energies

Energy Value Units
SCF Done: -655.503557223 Eh
Zero-point correction 0.162535 Eh
Thermal correction to Energy 0.177061 Eh
Thermal correction to Enthalpy 0.178005 Eh
Thermal correction to Gibbs Free Energy 0.118881 Eh
Sum of electronic and zero-point Energies -655.341022 Eh
Sum of electronic and thermal Energies -655.326496 Eh
Sum of electronic and thermal Enthalpies -655.325552 Eh
Sum of electronic and thermal Free Energies -655.384676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0917 -6.2226 0.0021 6.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3430 -106.1267 -121.0730 -10.7241 -0.0009 -0.0094

Report data Creative Commons License
This HTML file Creative Commons License