GENERAL INFO

Title: 000011341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7297
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: -448.975593302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6490 0.1196 0.0009 5.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5393 -63.2253 -67.7473 -2.8217 0.0018 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -448.975620599 Eh
Zero-point correction 0.089658 Eh
Thermal correction to Energy 0.097288 Eh
Thermal correction to Enthalpy 0.098232 Eh
Thermal correction to Gibbs Free Energy 0.055853 Eh
Sum of electronic and zero-point Energies -448.885963 Eh
Sum of electronic and thermal Energies -448.878333 Eh
Sum of electronic and thermal Enthalpies -448.877389 Eh
Sum of electronic and thermal Free Energies -448.919768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9794 -5.2924 0.0009 5.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8835 -69.4156 -67.7483 4.8320 -0.0015 0.0022

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