GENERAL INFO

Title: 000011466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7196
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: -448.988901539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6429 0.0000 -0.0007 3.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4119 -60.4648 -67.6930 0.0003 0.0022 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -448.988901538 Eh
Zero-point correction 0.089975 Eh
Thermal correction to Energy 0.098449 Eh
Thermal correction to Enthalpy 0.099393 Eh
Thermal correction to Gibbs Free Energy 0.054643 Eh
Sum of electronic and zero-point Energies -448.898927 Eh
Sum of electronic and thermal Energies -448.890452 Eh
Sum of electronic and thermal Enthalpies -448.889508 Eh
Sum of electronic and thermal Free Energies -448.934259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6429 0.0000 0.0007 3.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2187 -60.4648 -67.6930 0.0000 0.0029 0.0000

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