GENERAL INFO

Title: 000181120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Br 3 N 2
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: -342.727867195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7750 3.3926 0.5463 5.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3296 -88.0892 -87.0453 0.5700 -0.6747 -0.0122

JOB |

Energies

Energy Value Units
SCF Done: -342.727858773 Eh
Zero-point correction 0.094736 Eh
Thermal correction to Energy 0.105891 Eh
Thermal correction to Enthalpy 0.106836 Eh
Thermal correction to Gibbs Free Energy 0.054044 Eh
Sum of electronic and zero-point Energies -342.633123 Eh
Sum of electronic and thermal Energies -342.621967 Eh
Sum of electronic and thermal Enthalpies -342.621023 Eh
Sum of electronic and thermal Free Energies -342.673815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7522 4.7926 -0.1505 5.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1169 -85.0216 -87.1280 4.5338 -0.2090 -0.0179

Report data Creative Commons License
This HTML file Creative Commons License