GENERAL INFO

Title: 000092483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -639.513291588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5945 3.8624 0.0113 4.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3839 -96.3812 -89.8808 7.7245 0.0527 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -639.513273915 Eh
Zero-point correction 0.130439 Eh
Thermal correction to Energy 0.144251 Eh
Thermal correction to Enthalpy 0.145195 Eh
Thermal correction to Gibbs Free Energy 0.087076 Eh
Sum of electronic and zero-point Energies -639.382835 Eh
Sum of electronic and thermal Energies -639.369023 Eh
Sum of electronic and thermal Enthalpies -639.368079 Eh
Sum of electronic and thermal Free Energies -639.426198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0287 4.0502 -0.0008 4.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1289 -91.6423 -89.8803 8.7392 0.0014 -0.0044

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