GENERAL INFO

Title: 000088707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 1 N 1 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: -449.073632307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1873 0.2736 0.0005 1.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9146 -74.5548 -67.4311 -4.6097 0.0020 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -449.073665801 Eh
Zero-point correction 0.090120 Eh
Thermal correction to Energy 0.098867 Eh
Thermal correction to Enthalpy 0.099811 Eh
Thermal correction to Gibbs Free Energy 0.054435 Eh
Sum of electronic and zero-point Energies -448.983546 Eh
Sum of electronic and thermal Energies -448.974799 Eh
Sum of electronic and thermal Enthalpies -448.973855 Eh
Sum of electronic and thermal Free Energies -449.019230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2179 -0.0512 -0.0006 1.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5063 -75.6944 -67.4312 -0.3306 0.0003 0.0022

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