GENERAL INFO

Title: 000018155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 2 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: -423.788878099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2840 0.0226 0.0094 0.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7969 -88.2267 -74.1604 -0.2162 0.0017 0.0398

JOB |

Energies

Energy Value Units
SCF Done: -423.788878179 Eh
Zero-point correction 0.073562 Eh
Thermal correction to Energy 0.083978 Eh
Thermal correction to Enthalpy 0.084922 Eh
Thermal correction to Gibbs Free Energy 0.033315 Eh
Sum of electronic and zero-point Energies -423.715316 Eh
Sum of electronic and thermal Energies -423.704900 Eh
Sum of electronic and thermal Enthalpies -423.703956 Eh
Sum of electronic and thermal Free Energies -423.755563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2840 -0.0223 0.0090 0.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2200 -88.2270 -74.1602 -0.2139 -0.0067 -0.0181

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