GENERAL INFO

Title: 000246434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Br2NO3
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: -614.199832880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5785 1.1887 0.0272 5.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3854 -95.9491 -100.7325 9.0273 0.5672 0.1673

JOB |

Energies

Energy Value Units
SCF Done: -614.199838649 Eh
Zero-point correction 0.116375 Eh
Thermal correction to Energy 0.129840 Eh
Thermal correction to Enthalpy 0.130784 Eh
Thermal correction to Gibbs Free Energy 0.073008 Eh
Sum of electronic and zero-point Energies -614.083464 Eh
Sum of electronic and thermal Energies -614.069998 Eh
Sum of electronic and thermal Enthalpies -614.069054 Eh
Sum of electronic and thermal Free Energies -614.126831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6552 -0.7457 0.0032 5.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0913 -97.3434 -100.7372 11.1721 0.0053 0.0068

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