GENERAL INFO

Title: 000267243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H4Br3NO3
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: -817.265757273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9335 4.5363 -0.2271 6.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8301 -133.6734 -146.1063 2.9455 -0.1718 -0.6164

JOB |

Energies

Energy Value Units
SCF Done: -817.265763441 Eh
Zero-point correction 0.135882 Eh
Thermal correction to Energy 0.153459 Eh
Thermal correction to Enthalpy 0.154404 Eh
Thermal correction to Gibbs Free Energy 0.086370 Eh
Sum of electronic and zero-point Energies -817.129882 Eh
Sum of electronic and thermal Energies -817.112304 Eh
Sum of electronic and thermal Enthalpies -817.111360 Eh
Sum of electronic and thermal Free Energies -817.179394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6795 -4.7500 -0.0026 6.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2484 -133.2541 -146.1369 -1.5595 -0.0006 0.0014

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