GENERAL INFO

Title: 000129334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 4 Br 2 I 1 N 3 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: -811.476996233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1344 0.6454 -0.0526 0.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3459 -139.5221 -149.5032 -3.8822 -0.1899 -0.9695

JOB |

Energies

Energy Value Units
SCF Done: -811.477036228 Eh
Zero-point correction 0.134444 Eh
Thermal correction to Energy 0.152410 Eh
Thermal correction to Enthalpy 0.153355 Eh
Thermal correction to Gibbs Free Energy 0.082938 Eh
Sum of electronic and zero-point Energies -811.342592 Eh
Sum of electronic and thermal Energies -811.324626 Eh
Sum of electronic and thermal Enthalpies -811.323682 Eh
Sum of electronic and thermal Free Energies -811.394098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0475 -0.6601 -0.0085 0.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9233 -141.5036 -149.5928 7.5016 0.5009 -0.0848

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