GENERAL INFO

Title: 000013231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 2 N 2 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: -517.067274622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7605 -0.0001 -0.0015 6.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4684 -86.6578 -89.3873 0.0000 0.0040 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -517.067274622 Eh
Zero-point correction 0.096884 Eh
Thermal correction to Energy 0.108182 Eh
Thermal correction to Enthalpy 0.109127 Eh
Thermal correction to Gibbs Free Energy 0.057266 Eh
Sum of electronic and zero-point Energies -516.970391 Eh
Sum of electronic and thermal Energies -516.959092 Eh
Sum of electronic and thermal Enthalpies -516.958148 Eh
Sum of electronic and thermal Free Energies -517.010009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.7605 -0.0015 6.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6578 -99.8486 -89.3873 0.0001 -0.0001 -0.0060

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