GENERAL INFO

Title: 000101293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -563.363061043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8534 -0.7016 -1.8573 4.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5385 -71.2805 -79.0342 6.2289 -4.7338 -2.8376

JOB |

Energies

Energy Value Units
SCF Done: -563.363006751 Eh
Zero-point correction 0.120556 Eh
Thermal correction to Energy 0.132118 Eh
Thermal correction to Enthalpy 0.133062 Eh
Thermal correction to Gibbs Free Energy 0.080443 Eh
Sum of electronic and zero-point Energies -563.242451 Eh
Sum of electronic and thermal Energies -563.230889 Eh
Sum of electronic and thermal Enthalpies -563.229944 Eh
Sum of electronic and thermal Free Energies -563.282564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9237 0.0871 1.8394 4.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7542 -69.4780 -79.2867 -2.6922 -2.5244 3.6927

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