GENERAL INFO

Title: 000025770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -580.698993855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3191 -0.8404 -0.9264 4.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8978 -63.2314 -75.6994 -2.4898 -0.2728 -1.8635

JOB |

Energies

Energy Value Units
SCF Done: -580.699017111 Eh
Zero-point correction 0.128971 Eh
Thermal correction to Energy 0.140001 Eh
Thermal correction to Enthalpy 0.140945 Eh
Thermal correction to Gibbs Free Energy 0.090382 Eh
Sum of electronic and zero-point Energies -580.570046 Eh
Sum of electronic and thermal Energies -580.559017 Eh
Sum of electronic and thermal Enthalpies -580.558072 Eh
Sum of electronic and thermal Free Energies -580.608635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3825 0.8393 1.3521 6.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1397 -64.3328 -75.5570 4.6228 -0.5939 -0.7285

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