GENERAL INFO

Title: 000190364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Br 3 N 3 O 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: -586.288964491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4279 -0.4110 1.1809 5.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9851 -108.0187 -112.8613 -7.8826 0.0054 -6.4072

JOB |

Energies

Energy Value Units
SCF Done: -586.288969648 Eh
Zero-point correction 0.122047 Eh
Thermal correction to Energy 0.138117 Eh
Thermal correction to Enthalpy 0.139061 Eh
Thermal correction to Gibbs Free Energy 0.073907 Eh
Sum of electronic and zero-point Energies -586.166923 Eh
Sum of electronic and thermal Energies -586.150853 Eh
Sum of electronic and thermal Enthalpies -586.149908 Eh
Sum of electronic and thermal Free Energies -586.215062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7938 -2.0136 3.5469 5.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4718 -113.3392 -110.1310 -4.8619 -6.8820 -3.7577

Report data Creative Commons License
This HTML file Creative Commons License