GENERAL INFO

Title: 000219491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5Br2NO2
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: -501.137393585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2848 0.9393 0.0302 1.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1965 -82.8989 -91.0682 5.6287 -0.2587 -0.1747

JOB |

Energies

Energy Value Units
SCF Done: -501.137424382 Eh
Zero-point correction 0.109413 Eh
Thermal correction to Energy 0.120783 Eh
Thermal correction to Enthalpy 0.121727 Eh
Thermal correction to Gibbs Free Energy 0.069961 Eh
Sum of electronic and zero-point Energies -501.028011 Eh
Sum of electronic and thermal Energies -501.016641 Eh
Sum of electronic and thermal Enthalpies -501.015697 Eh
Sum of electronic and thermal Free Energies -501.067464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1765 1.0730 0.0011 1.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7835 -80.0906 -91.0776 4.2632 -0.0035 0.0061

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