GENERAL INFO

Title: 000238708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5Br3N2O4
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: -909.562453513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1781 -2.8864 0.0038 2.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1696 -153.2065 -144.7118 -9.0695 0.0102 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -909.562414060 Eh
Zero-point correction 0.149229 Eh
Thermal correction to Energy 0.167739 Eh
Thermal correction to Enthalpy 0.168683 Eh
Thermal correction to Gibbs Free Energy 0.098445 Eh
Sum of electronic and zero-point Energies -909.413185 Eh
Sum of electronic and thermal Energies -909.394675 Eh
Sum of electronic and thermal Enthalpies -909.393731 Eh
Sum of electronic and thermal Free Energies -909.463969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7659 -0.0008 -2.7884 2.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7108 -144.7120 -160.4594 -0.0072 -13.7154 -0.0067

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