GENERAL INFO

Title: 000113859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 1 N 1 O 3
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: -602.621323313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2438 -2.0307 -0.2597 2.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2087 -88.4124 -84.4902 -11.1095 -3.5736 -3.9441

JOB |

Energies

Energy Value Units
SCF Done: -602.621328883 Eh
Zero-point correction 0.149294 Eh
Thermal correction to Energy 0.161729 Eh
Thermal correction to Enthalpy 0.162673 Eh
Thermal correction to Gibbs Free Energy 0.108078 Eh
Sum of electronic and zero-point Energies -602.472035 Eh
Sum of electronic and thermal Energies -602.459600 Eh
Sum of electronic and thermal Enthalpies -602.458656 Eh
Sum of electronic and thermal Free Energies -602.513251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8302 -2.2338 -0.2417 2.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9650 -92.7856 -84.3539 -6.7135 -2.6878 -4.3390

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